REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3a6h_1_F DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YADFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.611 176.600 0.019 0.000 0.988 3 K CA 0.000 56.294 56.287 0.011 0.000 0.838 3 K CB 0.000 32.500 32.500 0.000 0.000 1.064 4 S N 0.281 116.003 115.700 0.037 0.000 2.654 4 S HA 0.388 4.858 4.470 -0.001 0.000 0.283 4 S C 0.607 175.206 174.600 -0.002 0.000 1.180 4 S CA -0.198 58.037 58.200 0.058 0.000 1.021 4 S CB 1.356 64.641 63.200 0.141 0.000 1.018 4 S HN 0.566 nan 8.310 nan 0.000 0.532 5 V N 1.282 121.128 119.914 -0.113 0.000 3.621 5 V HA 0.509 4.628 4.120 -0.001 0.000 0.285 5 V C -0.169 175.757 176.094 -0.281 0.000 1.346 5 V CA -0.047 62.114 62.300 -0.231 0.000 1.104 5 V CB -1.065 30.541 31.823 -0.361 0.000 0.913 5 V HN 0.636 nan 8.190 nan 0.000 0.432 6 F N 0.294 120.266 119.950 0.036 0.000 2.404 6 F HA 0.480 5.009 4.527 0.004 0.000 0.358 6 F C 1.518 177.347 175.800 0.049 0.000 1.120 6 F CA -0.257 57.767 58.000 0.040 0.000 1.144 6 F CB 1.717 40.735 39.000 0.030 0.000 1.133 6 F HN -0.190 nan 8.300 nan 0.000 0.495 7 V N 3.481 123.530 119.914 0.225 0.000 2.380 7 V HA -0.307 3.812 4.120 -0.001 0.000 0.251 7 V C 2.353 178.510 176.094 0.105 0.000 1.063 7 V CA 2.390 64.783 62.300 0.155 0.000 1.055 7 V CB -1.103 30.781 31.823 0.102 0.000 0.657 7 V HN 1.071 nan 8.190 nan 0.000 0.455 8 G N -0.507 108.366 108.800 0.123 0.000 2.448 8 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.219 8 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.219 8 G C 1.330 176.270 174.900 0.066 0.000 1.127 8 G CA 0.700 45.839 45.100 0.065 0.000 0.766 8 G HN 0.627 nan 8.290 nan 0.000 0.552 9 E N -0.399 119.867 120.200 0.111 0.000 2.489 9 E HA 0.219 4.569 4.350 -0.001 0.000 0.193 9 E C 0.380 177.030 176.600 0.084 0.000 1.057 9 E CA -0.310 56.145 56.400 0.092 0.000 0.866 9 E CB 0.250 30.024 29.700 0.123 0.000 0.916 9 E HN 0.354 nan 8.360 nan 0.000 0.500 10 L N 1.035 122.313 121.223 0.092 0.000 2.375 10 L HA 0.278 4.618 4.340 -0.001 0.000 0.268 10 L C 0.862 177.780 176.870 0.079 0.000 1.058 10 L CA -0.850 54.041 54.840 0.085 0.000 0.803 10 L CB 1.221 43.352 42.059 0.120 0.000 1.212 10 L HN -0.026 nan 8.230 nan 0.000 0.451 11 T N -3.322 111.268 114.554 0.060 0.000 2.874 11 T HA 0.076 4.426 4.350 -0.001 0.000 0.281 11 T C 1.150 175.917 174.700 0.111 0.000 0.994 11 T CA -0.702 61.436 62.100 0.063 0.000 1.015 11 T CB 0.960 69.812 68.868 -0.028 0.000 1.028 11 T HN 0.801 nan 8.240 nan 0.000 0.523 12 W N 0.951 122.265 121.300 0.023 0.000 2.392 12 W HA 0.004 4.662 4.660 -0.004 0.000 0.279 12 W C 0.918 177.483 176.519 0.078 0.000 1.225 12 W CA 0.425 57.794 57.345 0.040 0.000 1.233 12 W CB -0.798 28.661 29.460 -0.001 0.000 1.122 12 W HN 0.484 nan 8.180 nan 0.000 0.561 13 K N 1.469 121.492 120.400 -0.628 0.000 2.097 13 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 13 K C 1.819 178.274 176.600 -0.242 0.000 1.050 13 K CA 1.706 57.598 56.287 -0.658 0.000 0.938 13 K CB -0.564 31.511 32.500 -0.707 0.000 0.718 13 K HN 0.380 nan 8.250 nan 0.000 0.442 14 E N -0.257 119.868 120.200 -0.125 0.000 2.106 14 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 14 E C 1.960 178.570 176.600 0.018 0.000 0.984 14 E CA 0.869 57.241 56.400 -0.045 0.000 0.806 14 E CB -0.255 29.438 29.700 -0.011 0.000 0.750 14 E HN 0.278 nan 8.360 nan 0.000 0.458 15 Y N 2.035 122.315 120.300 -0.032 0.000 2.163 15 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 15 Y C 2.257 178.155 175.900 -0.004 0.000 1.136 15 Y CA 1.875 59.974 58.100 -0.001 0.000 1.147 15 Y CB -0.027 38.449 38.460 0.027 0.000 0.987 15 Y HN -0.035 nan 8.280 nan 0.000 0.509 16 E N 0.042 120.262 120.200 0.034 0.000 2.085 16 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 16 E C 2.241 178.769 176.600 -0.119 0.000 0.994 16 E CA 1.186 57.567 56.400 -0.031 0.000 0.801 16 E CB -0.320 29.434 29.700 0.090 0.000 0.743 16 E HN 0.580 nan 8.360 nan 0.000 0.453 17 A N 1.252 124.004 122.820 -0.113 0.000 1.902 17 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 17 A C 2.145 179.655 177.584 -0.124 0.000 1.181 17 A CA 1.096 53.069 52.037 -0.106 0.000 0.623 17 A CB -0.349 18.594 19.000 -0.095 0.000 0.818 17 A HN 0.111 nan 8.150 nan 0.000 0.443 18 R N -0.447 119.958 120.500 -0.158 0.000 2.115 18 R HA -0.034 4.305 4.340 -0.001 0.000 0.230 18 R C 1.990 178.163 176.300 -0.212 0.000 1.111 18 R CA 1.331 57.331 56.100 -0.167 0.000 0.976 18 R CB -0.972 29.234 30.300 -0.156 0.000 0.870 18 R HN 0.453 nan 8.270 nan 0.000 0.445 19 V N 0.823 120.554 119.914 -0.307 0.000 2.591 19 V HA -0.061 4.059 4.120 -0.001 0.000 0.249 19 V C 2.431 178.437 176.094 -0.147 0.000 1.053 19 V CA 1.361 63.501 62.300 -0.267 0.000 1.068 19 V CB -0.633 30.978 31.823 -0.353 0.000 0.689 19 V HN 0.236 nan 8.190 nan 0.000 0.462 20 A N 0.429 123.176 122.820 -0.121 0.000 2.024 20 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 20 A C 2.413 179.959 177.584 -0.064 0.000 1.164 20 A CA 1.862 53.857 52.037 -0.070 0.000 0.643 20 A CB -0.634 18.333 19.000 -0.056 0.000 0.806 20 A HN 0.565 nan 8.150 nan 0.000 0.451 21 A N -1.705 121.067 122.820 -0.079 0.000 1.978 21 A HA 0.225 4.544 4.320 -0.001 0.000 0.220 21 A C 2.295 179.843 177.584 -0.060 0.000 1.170 21 A CA 1.927 53.924 52.037 -0.066 0.000 0.636 21 A CB -0.996 17.960 19.000 -0.073 0.000 0.810 21 A HN 1.954 nan 8.150 nan 0.000 0.448 22 G N -0.776 107.980 108.800 -0.073 0.000 2.195 22 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.246 22 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.246 22 G C 0.215 175.068 174.900 -0.078 0.000 0.984 22 G CA 0.972 46.033 45.100 -0.066 0.000 0.633 22 G HN 1.042 nan 8.290 nan 0.000 0.525 23 D N -0.495 119.852 120.400 -0.087 0.000 2.599 23 D HA 0.325 4.964 4.640 -0.001 0.000 0.249 23 D C 0.675 176.898 176.300 -0.128 0.000 1.313 23 D CA 0.024 53.968 54.000 -0.094 0.000 0.815 23 D CB -0.763 40.002 40.800 -0.058 0.000 1.077 23 D HN 0.401 nan 8.370 nan 0.000 0.492 24 C N 1.089 120.299 119.300 -0.151 0.000 2.632 24 C HA 0.467 4.926 4.460 -0.001 0.000 0.415 24 C C 0.276 175.132 174.990 -0.222 0.000 1.332 24 C CA -0.137 58.783 59.018 -0.164 0.000 1.874 24 C CB -0.345 27.292 27.740 -0.172 0.000 2.596 24 C HN 0.206 nan 8.230 nan 0.000 0.590 25 V N 8.193 127.986 119.914 -0.201 0.000 2.435 25 V HA 0.466 4.586 4.120 -0.001 0.000 0.290 25 V C 0.128 176.137 176.094 -0.142 0.000 1.030 25 V CA -0.296 61.845 62.300 -0.265 0.000 0.881 25 V CB 1.479 33.173 31.823 -0.215 0.000 0.983 25 V HN 0.757 nan 8.190 nan 0.000 0.445 26 L N 5.382 126.528 121.223 -0.128 0.000 2.330 26 L HA 0.695 5.034 4.340 -0.001 0.000 0.271 26 L C -0.431 176.453 176.870 0.022 0.000 1.013 26 L CA -0.557 54.278 54.840 -0.007 0.000 0.816 26 L CB 1.979 44.076 42.059 0.063 0.000 1.287 26 L HN 0.476 nan 8.230 nan 0.000 0.435 27 M N 3.803 123.437 119.600 0.056 0.000 2.326 27 M HA 0.430 4.909 4.480 -0.001 0.000 0.306 27 M C -1.441 174.920 176.300 0.102 0.000 1.054 27 M CA -0.603 54.742 55.300 0.075 0.000 0.922 27 M CB 2.817 35.446 32.600 0.049 0.000 1.632 27 M HN 0.269 nan 8.290 nan 0.000 0.436 28 L N 5.766 127.058 121.223 0.116 0.000 2.345 28 L HA 0.641 4.981 4.340 -0.001 0.000 0.274 28 L C -2.709 174.237 176.870 0.126 0.000 0.999 28 L CA -1.514 53.400 54.840 0.123 0.000 0.849 28 L CB 1.414 43.547 42.059 0.123 0.000 1.220 28 L HN 0.298 nan 8.230 nan 0.000 0.422 29 P HA 0.277 nan 4.420 nan 0.000 0.280 29 P C -1.277 176.099 177.300 0.127 0.000 1.244 29 P CA -0.188 62.992 63.100 0.133 0.000 0.784 29 P CB 1.295 33.073 31.700 0.130 0.000 0.913 30 V N 3.430 123.431 119.914 0.145 0.000 2.409 30 V HA 0.634 4.754 4.120 -0.001 0.000 0.290 30 V C 0.716 176.909 176.094 0.164 0.000 1.017 30 V CA -0.091 62.296 62.300 0.144 0.000 0.841 30 V CB 1.175 33.090 31.823 0.154 0.000 1.003 30 V HN 0.780 nan 8.190 nan 0.000 0.426 31 G N 3.000 111.871 108.800 0.117 0.000 3.286 31 G HA2 0.983 4.942 3.960 -0.001 0.000 0.166 31 G HA3 0.983 4.942 3.960 -0.001 0.000 0.166 31 G C -0.474 174.429 174.900 0.005 0.000 1.155 31 G CA -0.112 45.050 45.100 0.102 0.000 0.871 31 G HN 1.314 nan 8.290 nan 0.000 0.637 32 A N -1.965 120.792 122.820 -0.105 0.000 2.549 32 A HA 0.526 4.845 4.320 -0.001 0.000 0.291 32 A C -2.223 175.233 177.584 -0.213 0.000 1.034 32 A CA -0.486 51.405 52.037 -0.243 0.000 0.655 32 A CB 0.999 19.608 19.000 -0.652 0.000 1.299 32 A HN 1.449 nan 8.150 nan 0.000 0.427 33 L N 1.198 122.289 121.223 -0.220 0.000 2.283 33 L HA 0.754 5.093 4.340 -0.001 0.000 0.281 33 L C -0.108 176.731 176.870 -0.051 0.000 1.033 33 L CA 0.354 55.096 54.840 -0.162 0.000 0.848 33 L CB 0.525 42.453 42.059 -0.218 0.000 1.226 33 L HN 0.758 nan 8.230 nan 0.000 0.429 34 E N 2.394 122.615 120.200 0.035 0.000 2.331 34 E HA 0.355 4.705 4.350 -0.001 0.000 0.275 34 E C -1.216 175.506 176.600 0.203 0.000 0.895 34 E CA -0.874 55.588 56.400 0.104 0.000 0.753 34 E CB 1.513 31.291 29.700 0.131 0.000 1.216 34 E HN 0.641 nan 8.360 nan 0.000 0.434 35 Q N 1.931 121.775 119.800 0.074 0.000 2.349 35 Q HA 0.059 4.398 4.340 -0.001 0.000 0.287 35 Q C -0.867 175.138 176.000 0.009 0.000 1.044 35 Q CA 0.856 56.676 55.803 0.029 0.000 0.918 35 Q CB 0.386 29.044 28.738 -0.133 0.000 1.242 35 Q HN 0.531 nan 8.270 nan 0.000 0.405 36 H N 1.253 120.271 119.070 -0.086 0.000 2.790 36 H HA 0.486 5.042 4.556 -0.000 0.000 0.232 36 H C 0.046 175.252 175.328 -0.204 0.000 1.313 36 H CA 0.461 56.388 56.048 -0.203 0.000 1.011 36 H CB 0.695 30.331 29.762 -0.210 0.000 2.105 36 H HN 1.110 nan 8.280 nan 0.000 0.580 37 G N -0.447 108.341 108.800 -0.020 0.000 2.698 37 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.225 37 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.225 37 G C 0.238 175.298 174.900 0.267 0.000 1.345 37 G CA -0.228 44.945 45.100 0.121 0.000 0.871 37 G HN 0.624 nan 8.290 nan 0.000 0.540 38 H N 0.271 119.445 119.070 0.174 0.000 2.548 38 H HA 0.046 4.602 4.556 -0.001 0.000 0.265 38 H C 1.895 177.310 175.328 0.144 0.000 0.969 38 H CA 0.810 56.939 56.048 0.134 0.000 1.155 38 H CB 0.212 30.055 29.762 0.135 0.000 1.394 38 H HN 0.645 nan 8.280 nan 0.000 0.570 39 H N -0.913 118.242 119.070 0.143 0.000 2.652 39 H HA 0.285 4.841 4.556 -0.000 0.000 0.274 39 H C 0.318 175.682 175.328 0.060 0.000 1.021 39 H CA -0.118 55.980 56.048 0.083 0.000 1.187 39 H CB 0.475 30.268 29.762 0.052 0.000 1.505 39 H HN 0.164 nan 8.280 nan 0.000 0.530 40 M N 1.038 120.437 119.600 -0.336 0.000 2.631 40 M HA 0.330 4.810 4.480 -0.001 0.000 0.288 40 M C -0.063 176.162 176.300 -0.124 0.000 1.260 40 M CA -1.052 54.099 55.300 -0.247 0.000 0.842 40 M CB 3.058 35.441 32.600 -0.362 0.000 1.743 40 M HN 0.184 nan 8.290 nan 0.000 0.461 41 C N -0.390 118.841 119.300 -0.114 0.000 2.563 41 C HA 0.393 4.852 4.460 -0.001 0.000 0.358 41 C C 1.360 176.287 174.990 -0.105 0.000 1.336 41 C CA -0.597 58.364 59.018 -0.096 0.000 2.454 41 C CB -0.023 27.648 27.740 -0.116 0.000 2.448 41 C HN 1.009 nan 8.230 nan 0.000 0.670 42 M N 1.576 121.133 119.600 -0.072 0.000 2.561 42 M HA 0.039 4.519 4.480 -0.001 0.000 0.238 42 M C 1.422 177.664 176.300 -0.097 0.000 1.131 42 M CA 0.650 55.932 55.300 -0.030 0.000 1.046 42 M CB -0.734 31.867 32.600 0.002 0.000 1.532 42 M HN 0.930 nan 8.290 nan 0.000 0.497 43 N N -0.274 118.326 118.700 -0.167 0.000 2.279 43 N HA 0.075 4.814 4.740 -0.001 0.000 0.226 43 N C 0.875 176.257 175.510 -0.214 0.000 1.126 43 N CA -0.310 52.627 53.050 -0.188 0.000 0.846 43 N CB 0.287 38.654 38.487 -0.199 0.000 1.050 43 N HN -0.007 nan 8.380 nan 0.000 0.502 44 V N 1.336 121.062 119.914 -0.313 0.000 2.282 44 V HA -0.280 3.839 4.120 -0.001 0.000 0.249 44 V C 1.547 177.573 176.094 -0.113 0.000 1.057 44 V CA 1.918 64.031 62.300 -0.310 0.000 1.032 44 V CB -0.449 30.969 31.823 -0.675 0.000 0.645 44 V HN 0.407 nan 8.190 nan 0.000 0.447 45 D N -0.648 119.724 120.400 -0.047 0.000 2.350 45 D HA -0.072 4.568 4.640 -0.001 0.000 0.216 45 D C 1.798 178.158 176.300 0.100 0.000 0.968 45 D CA 0.772 54.853 54.000 0.135 0.000 0.894 45 D CB 0.154 41.082 40.800 0.213 0.000 0.909 45 D HN 0.392 nan 8.370 nan 0.000 0.520 46 V N -0.066 119.849 119.914 0.003 0.000 2.690 46 V HA -0.010 4.109 4.120 -0.001 0.000 0.240 46 V C 2.480 178.571 176.094 -0.004 0.000 1.078 46 V CA 0.271 62.567 62.300 -0.006 0.000 1.102 46 V CB -0.098 31.677 31.823 -0.079 0.000 0.800 46 V HN 0.108 nan 8.190 nan 0.000 0.479 47 L N -0.145 121.040 121.223 -0.062 0.000 1.990 47 L HA -0.223 4.117 4.340 -0.001 0.000 0.213 47 L C 2.476 179.393 176.870 0.078 0.000 1.072 47 L CA 1.808 56.618 54.840 -0.049 0.000 0.755 47 L CB -0.680 41.247 42.059 -0.220 0.000 0.889 47 L HN 0.296 nan 8.230 nan 0.000 0.432 48 L N -0.212 121.041 121.223 0.050 0.000 1.970 48 L HA -0.152 4.188 4.340 -0.001 0.000 0.212 48 L C 0.012 176.788 176.870 -0.156 0.000 1.071 48 L CA 1.530 56.346 54.840 -0.039 0.000 0.751 48 L CB -2.277 39.769 42.059 -0.022 0.000 0.889 48 L HN 0.257 nan 8.230 nan 0.000 0.432 49 P HA -0.142 nan 4.420 nan 0.000 0.218 49 P C 1.476 178.797 177.300 0.034 0.000 1.148 49 P CA 1.582 64.683 63.100 0.001 0.000 0.822 49 P CB -0.145 31.673 31.700 0.197 0.000 0.784 50 T N 0.221 114.821 114.554 0.076 0.000 2.777 50 T HA -0.055 4.295 4.350 -0.001 0.000 0.266 50 T C 2.127 176.916 174.700 0.148 0.000 1.040 50 T CA 1.676 63.860 62.100 0.140 0.000 1.141 50 T CB -0.800 68.155 68.868 0.145 0.000 0.868 50 T HN 0.097 nan 8.240 nan 0.000 0.444 51 A N 1.086 123.969 122.820 0.105 0.000 1.877 51 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 51 A C 2.591 180.172 177.584 -0.005 0.000 1.186 51 A CA 1.397 53.479 52.037 0.075 0.000 0.620 51 A CB -1.062 17.965 19.000 0.044 0.000 0.822 51 A HN 0.346 nan 8.150 nan 0.000 0.443 52 V N -0.872 119.001 119.914 -0.069 0.000 2.343 52 V HA -0.325 3.794 4.120 -0.001 0.000 0.247 52 V C 2.659 178.722 176.094 -0.052 0.000 1.051 52 V CA 2.018 64.262 62.300 -0.093 0.000 1.036 52 V CB -1.146 30.577 31.823 -0.167 0.000 0.654 52 V HN 0.714 nan 8.190 nan 0.000 0.451 53 C N -0.357 118.932 119.300 -0.018 0.000 2.429 53 C HA -0.177 4.283 4.460 -0.001 0.000 0.277 53 C C 2.826 177.772 174.990 -0.073 0.000 1.262 53 C CA 1.558 60.566 59.018 -0.017 0.000 1.733 53 C CB -0.876 26.885 27.740 0.034 0.000 2.010 53 C HN 0.611 nan 8.230 nan 0.000 0.483 54 K N 0.551 120.906 120.400 -0.075 0.000 2.002 54 K HA -0.169 4.150 4.320 -0.001 0.000 0.209 54 K C 2.280 178.802 176.600 -0.129 0.000 1.048 54 K CA 1.504 57.681 56.287 -0.183 0.000 0.930 54 K CB -0.197 32.265 32.500 -0.063 0.000 0.714 54 K HN 0.438 nan 8.250 nan 0.000 0.438 55 R N 0.069 120.525 120.500 -0.073 0.000 2.081 55 R HA -0.085 4.255 4.340 -0.001 0.000 0.235 55 R C 2.330 178.593 176.300 -0.063 0.000 1.131 55 R CA 1.347 57.409 56.100 -0.062 0.000 0.960 55 R CB -0.288 29.981 30.300 -0.051 0.000 0.856 55 R HN 0.064 nan 8.270 nan 0.000 0.436 56 V N 0.973 120.849 119.914 -0.063 0.000 2.307 56 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 56 V C 2.431 178.491 176.094 -0.057 0.000 1.045 56 V CA 1.960 64.228 62.300 -0.054 0.000 1.024 56 V CB -0.702 31.089 31.823 -0.054 0.000 0.651 56 V HN 0.417 nan 8.190 nan 0.000 0.449 57 A N -0.357 122.415 122.820 -0.080 0.000 1.908 57 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 57 A C 2.148 179.678 177.584 -0.090 0.000 1.181 57 A CA 2.126 54.107 52.037 -0.093 0.000 0.627 57 A CB -0.532 18.376 19.000 -0.152 0.000 0.818 57 A HN 0.640 nan 8.150 nan 0.000 0.445 58 E N -0.667 119.475 120.200 -0.097 0.000 2.110 58 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 58 E C 2.333 178.902 176.600 -0.051 0.000 0.988 58 E CA 1.187 57.541 56.400 -0.077 0.000 0.804 58 E CB -0.146 29.511 29.700 -0.072 0.000 0.745 58 E HN 0.558 nan 8.360 nan 0.000 0.458 59 R N 0.414 120.888 120.500 -0.044 0.000 2.115 59 R HA -0.021 4.318 4.340 -0.001 0.000 0.226 59 R C 2.431 178.717 176.300 -0.022 0.000 1.100 59 R CA 1.218 57.300 56.100 -0.029 0.000 0.980 59 R CB -0.199 30.087 30.300 -0.024 0.000 0.875 59 R HN 0.352 nan 8.270 nan 0.000 0.445 60 I N -3.983 116.572 120.570 -0.024 0.000 3.968 60 I HA 0.400 4.569 4.170 -0.001 0.000 0.328 60 I C 0.637 176.741 176.117 -0.023 0.000 1.290 60 I CA 0.376 61.668 61.300 -0.014 0.000 1.163 60 I CB 0.796 38.797 38.000 0.001 0.000 1.024 60 I HN 0.159 nan 8.210 nan 0.000 0.413 61 G N 1.977 110.755 108.800 -0.036 0.000 2.171 61 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.238 61 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.238 61 G C 0.165 175.034 174.900 -0.051 0.000 1.039 61 G CA 0.090 45.164 45.100 -0.043 0.000 0.759 61 G HN 0.915 nan 8.290 nan 0.000 0.501 62 A N -0.905 121.882 122.820 -0.056 0.000 2.263 62 A HA 0.967 5.286 4.320 -0.001 0.000 0.318 62 A C 0.182 177.726 177.584 -0.066 0.000 1.111 62 A CA -0.639 51.363 52.037 -0.059 0.000 0.901 62 A CB 1.056 20.028 19.000 -0.047 0.000 1.280 62 A HN 0.844 nan 8.150 nan 0.000 0.503 63 L N -0.127 121.071 121.223 -0.042 0.000 2.354 63 L HA 0.583 4.922 4.340 -0.001 0.000 0.269 63 L C -1.130 175.735 176.870 -0.009 0.000 1.005 63 L CA -1.003 53.823 54.840 -0.024 0.000 0.819 63 L CB 2.107 44.202 42.059 0.061 0.000 1.311 63 L HN 0.393 nan 8.230 nan 0.000 0.423 64 V N 2.804 122.699 119.914 -0.032 0.000 2.384 64 V HA 0.388 4.507 4.120 -0.001 0.000 0.287 64 V C 0.360 176.566 176.094 0.187 0.000 1.020 64 V CA -0.619 61.708 62.300 0.045 0.000 0.850 64 V CB 1.514 33.302 31.823 -0.058 0.000 0.987 64 V HN 0.630 nan 8.190 nan 0.000 0.436 65 M N 5.097 124.796 119.600 0.165 0.000 2.228 65 M HA 0.372 4.851 4.480 -0.001 0.000 0.326 65 M C -2.324 174.075 176.300 0.165 0.000 1.122 65 M CA -2.253 53.140 55.300 0.155 0.000 1.161 65 M CB 0.049 32.726 32.600 0.128 0.000 1.437 65 M HN 0.268 nan 8.290 nan 0.000 0.465 66 P HA 0.079 nan 4.420 nan 0.000 0.265 66 P C 0.012 177.361 177.300 0.080 0.000 1.193 66 P CA 0.158 63.306 63.100 0.079 0.000 0.765 66 P CB 0.300 32.027 31.700 0.044 0.000 0.823 67 G N 3.132 111.972 108.800 0.067 0.000 2.539 67 G HA2 0.324 4.284 3.960 -0.001 0.000 0.258 67 G HA3 0.324 4.284 3.960 -0.001 0.000 0.258 67 G C -0.507 174.426 174.900 0.055 0.000 1.202 67 G CA -0.663 44.478 45.100 0.069 0.000 0.851 67 G HN 0.427 nan 8.290 nan 0.000 0.556 68 L N 1.929 123.194 121.223 0.070 0.000 2.315 68 L HA 0.121 4.460 4.340 -0.001 0.000 0.283 68 L C 1.331 178.223 176.870 0.036 0.000 1.089 68 L CA -0.574 54.312 54.840 0.078 0.000 0.833 68 L CB 1.369 43.489 42.059 0.101 0.000 1.170 68 L HN 0.562 nan 8.230 nan 0.000 0.442 69 Q N 2.584 122.387 119.800 0.004 0.000 2.311 69 Q HA 0.009 4.348 4.340 -0.001 0.000 0.203 69 Q C -0.535 175.229 176.000 -0.394 0.000 0.954 69 Q CA 1.052 56.732 55.803 -0.206 0.000 0.885 69 Q CB 0.049 28.606 28.738 -0.302 0.000 0.963 69 Q HN 0.503 nan 8.270 nan 0.000 0.471 70 Y N -0.444 119.850 120.300 -0.011 0.000 2.364 70 Y HA 0.615 5.163 4.550 -0.003 0.000 0.340 70 Y C 0.764 176.658 175.900 -0.010 0.000 0.975 70 Y CA -0.774 57.309 58.100 -0.027 0.000 1.089 70 Y CB 1.875 40.322 38.460 -0.022 0.000 1.192 70 Y HN -0.105 nan 8.280 nan 0.000 0.454 71 G N 0.758 109.602 108.800 0.073 0.000 3.016 71 G HA2 0.296 4.255 3.960 -0.001 0.000 0.270 71 G HA3 0.296 4.255 3.960 -0.001 0.000 0.270 71 G C -1.749 173.251 174.900 0.166 0.000 1.352 71 G CA -0.683 44.487 45.100 0.116 0.000 1.060 71 G HN 0.491 nan 8.290 nan 0.000 0.538 72 Y N 0.622 121.028 120.300 0.177 0.000 2.330 72 Y HA 0.329 4.878 4.550 -0.001 0.000 0.341 72 Y C 1.160 177.175 175.900 0.191 0.000 1.278 72 Y CA -0.113 58.032 58.100 0.074 0.000 1.453 72 Y CB 0.524 38.984 38.460 -0.000 0.000 1.342 72 Y HN 0.362 nan 8.280 nan 0.000 0.590 73 K N 2.153 121.926 120.400 -1.046 0.000 2.511 73 K HA 0.030 4.350 4.320 -0.001 0.000 0.280 73 K C 0.112 176.603 176.600 -0.182 0.000 1.008 73 K CA 0.266 56.184 56.287 -0.616 0.000 1.050 73 K CB 0.236 32.246 32.500 -0.818 0.000 0.889 73 K HN 0.573 nan 8.250 nan 0.000 0.484 74 S N 2.796 118.509 115.700 0.023 0.000 2.549 74 S HA 0.004 4.473 4.470 -0.001 0.000 0.283 74 S C -0.435 174.225 174.600 0.100 0.000 1.320 74 S CA -0.615 57.655 58.200 0.115 0.000 1.058 74 S CB 0.428 63.684 63.200 0.094 0.000 0.882 74 S HN 0.306 nan 8.310 nan 0.000 0.498 75 Q N 3.019 122.878 119.800 0.098 0.000 2.282 75 Q HA 0.223 4.563 4.340 -0.001 0.000 0.260 75 Q C 0.896 176.910 176.000 0.023 0.000 0.964 75 Q CA -0.449 55.422 55.803 0.113 0.000 0.880 75 Q CB 1.497 30.328 28.738 0.156 0.000 1.286 75 Q HN 0.939 nan 8.270 nan 0.000 0.445 76 Q N 2.822 122.625 119.800 0.005 0.000 2.047 76 Q HA -0.233 4.107 4.340 -0.001 0.000 0.211 76 Q C 0.696 176.542 176.000 -0.256 0.000 1.005 76 Q CA 2.140 57.908 55.803 -0.059 0.000 0.866 76 Q CB 0.211 28.879 28.738 -0.117 0.000 0.938 76 Q HN 0.460 nan 8.270 nan 0.000 0.414 77 K N -0.424 119.687 120.400 -0.483 0.000 2.515 77 K HA -0.055 4.264 4.320 -0.001 0.000 0.196 77 K C 1.814 178.266 176.600 -0.247 0.000 1.038 77 K CA 1.033 56.931 56.287 -0.648 0.000 0.967 77 K CB 0.211 32.331 32.500 -0.633 0.000 0.780 77 K HN 0.343 nan 8.250 nan 0.000 0.483 78 S N -1.995 113.616 115.700 -0.148 0.000 2.931 78 S HA 0.080 4.549 4.470 -0.001 0.000 0.251 78 S C 1.783 176.254 174.600 -0.216 0.000 1.078 78 S CA 0.109 58.239 58.200 -0.116 0.000 0.835 78 S CB 0.463 63.679 63.200 0.027 0.000 0.798 78 S HN 0.199 nan 8.310 nan 0.000 0.495 79 G N -0.342 108.284 108.800 -0.290 0.000 3.228 79 G HA2 0.512 4.471 3.960 -0.001 0.000 0.245 79 G HA3 0.512 4.471 3.960 -0.001 0.000 0.245 79 G C 0.987 175.512 174.900 -0.625 0.000 1.051 79 G CA 0.068 44.731 45.100 -0.728 0.000 0.809 79 G HN 1.406 nan 8.290 nan 0.000 0.531 80 G N -1.090 107.585 108.800 -0.208 0.000 2.254 80 G HA2 0.345 4.304 3.960 -0.001 0.000 0.225 80 G HA3 0.345 4.304 3.960 -0.001 0.000 0.225 80 G C 0.789 175.873 174.900 0.306 0.000 1.003 80 G CA 0.635 45.750 45.100 0.025 0.000 0.622 80 G HN 2.155 nan 8.290 nan 0.000 0.507 81 G N -0.870 108.062 108.800 0.220 0.000 2.592 81 G HA2 0.282 4.241 3.960 -0.001 0.000 0.685 81 G HA3 0.282 4.241 3.960 -0.001 0.000 0.685 81 G C -0.365 174.747 174.900 0.353 0.000 1.278 81 G CA 0.363 45.707 45.100 0.407 0.000 0.822 81 G HN 1.050 nan 8.290 nan 0.000 0.652 82 N N 0.029 118.915 118.700 0.311 0.000 2.362 82 N HA 0.071 4.811 4.740 -0.001 0.000 0.204 82 N C 1.717 177.350 175.510 0.205 0.000 1.166 82 N CA 0.800 53.965 53.050 0.192 0.000 0.831 82 N CB -0.014 38.531 38.487 0.098 0.000 1.008 82 N HN 0.684 nan 8.380 nan 0.000 0.472 83 H N -2.037 117.118 119.070 0.142 0.000 2.553 83 H HA 0.097 4.653 4.556 -0.000 0.000 0.265 83 H C -0.263 175.060 175.328 -0.007 0.000 0.964 83 H CA -0.268 55.794 56.048 0.025 0.000 1.156 83 H CB -0.495 29.228 29.762 -0.065 0.000 1.411 83 H HN 0.030 nan 8.280 nan 0.000 0.558 84 F N 4.260 123.986 119.950 -0.372 0.000 2.429 84 F HA 0.286 4.812 4.527 -0.001 0.000 0.348 84 F C -1.476 174.280 175.800 -0.074 0.000 1.109 84 F CA -2.058 55.803 58.000 -0.232 0.000 1.232 84 F CB 0.602 39.471 39.000 -0.218 0.000 1.157 84 F HN 0.061 nan 8.300 nan 0.000 0.564 85 P HA 0.256 nan 4.420 nan 0.000 0.274 85 P C 0.589 177.955 177.300 0.110 0.000 1.256 85 P CA 0.448 63.606 63.100 0.097 0.000 0.795 85 P CB 1.164 32.905 31.700 0.069 0.000 1.038 86 G N -0.077 108.769 108.800 0.077 0.000 2.900 86 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.223 86 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.223 86 G C 0.324 175.264 174.900 0.066 0.000 1.293 86 G CA 0.480 45.620 45.100 0.066 0.000 0.792 86 G HN 0.727 nan 8.290 nan 0.000 0.527 87 T N 2.771 117.371 114.554 0.076 0.000 2.871 87 T HA 0.457 4.806 4.350 -0.001 0.000 0.296 87 T C 0.097 174.838 174.700 0.068 0.000 0.998 87 T CA 1.333 63.471 62.100 0.063 0.000 1.162 87 T CB 0.788 69.698 68.868 0.069 0.000 0.947 87 T HN 0.489 nan 8.240 nan 0.000 0.536 88 T N 4.024 118.628 114.554 0.083 0.000 2.934 88 T HA 0.408 4.758 4.350 -0.001 0.000 0.328 88 T C -0.125 174.661 174.700 0.145 0.000 1.068 88 T CA -0.672 61.506 62.100 0.131 0.000 1.018 88 T CB 0.812 69.830 68.868 0.250 0.000 1.009 88 T HN 0.459 nan 8.240 nan 0.000 0.471 89 S N 3.010 118.739 115.700 0.049 0.000 2.593 89 S HA 0.671 5.140 4.470 -0.001 0.000 0.297 89 S C 0.031 174.612 174.600 -0.032 0.000 1.112 89 S CA -0.902 57.298 58.200 0.000 0.000 1.043 89 S CB 1.005 64.150 63.200 -0.092 0.000 1.054 89 S HN 0.482 nan 8.310 nan 0.000 0.516 90 L N 1.467 122.678 121.223 -0.020 0.000 2.387 90 L HA 0.491 4.831 4.340 -0.001 0.000 0.266 90 L C -0.062 176.780 176.870 -0.046 0.000 1.059 90 L CA -1.039 53.782 54.840 -0.032 0.000 0.801 90 L CB 0.643 42.706 42.059 0.008 0.000 1.223 90 L HN 0.476 nan 8.230 nan 0.000 0.456 91 D N 0.478 120.855 120.400 -0.039 0.000 2.344 91 D HA 0.134 4.774 4.640 -0.001 0.000 0.244 91 D C 0.965 177.224 176.300 -0.068 0.000 1.134 91 D CA 0.228 54.216 54.000 -0.020 0.000 0.930 91 D CB 1.614 42.401 40.800 -0.022 0.000 1.175 91 D HN 0.676 nan 8.370 nan 0.000 0.437 92 G N 0.760 109.443 108.800 -0.195 0.000 2.440 92 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.218 92 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.218 92 G C 1.387 176.174 174.900 -0.190 0.000 1.154 92 G CA 1.209 45.879 45.100 -0.717 0.000 0.767 92 G HN 0.531 nan 8.290 nan 0.000 0.552 93 A N 0.168 122.962 122.820 -0.043 0.000 1.933 93 A HA -0.001 4.319 4.320 -0.001 0.000 0.218 93 A C 2.536 180.122 177.584 0.003 0.000 1.175 93 A CA 2.421 54.466 52.037 0.015 0.000 0.628 93 A CB -0.837 18.172 19.000 0.016 0.000 0.814 93 A HN 0.316 nan 8.150 nan 0.000 0.444 94 T N 0.093 114.636 114.554 -0.018 0.000 2.708 94 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 94 T C 1.842 176.546 174.700 0.007 0.000 1.037 94 T CA 1.521 63.615 62.100 -0.011 0.000 1.146 94 T CB -0.374 68.479 68.868 -0.024 0.000 0.865 94 T HN 0.327 nan 8.240 nan 0.000 0.435 95 L N 1.149 122.374 121.223 0.004 0.000 2.056 95 L HA -0.041 4.299 4.340 -0.001 0.000 0.207 95 L C 2.462 179.374 176.870 0.071 0.000 1.078 95 L CA 1.855 56.722 54.840 0.046 0.000 0.749 95 L CB -1.338 40.753 42.059 0.054 0.000 0.901 95 L HN 0.171 nan 8.230 nan 0.000 0.433 96 T N -0.432 114.171 114.554 0.081 0.000 2.684 96 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 96 T C 1.672 176.402 174.700 0.049 0.000 1.036 96 T CA 1.406 63.563 62.100 0.094 0.000 1.148 96 T CB -0.919 68.020 68.868 0.118 0.000 0.863 96 T HN 0.596 nan 8.240 nan 0.000 0.436 97 G N 0.728 109.548 108.800 0.034 0.000 2.432 97 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.219 97 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.219 97 G C 1.699 176.607 174.900 0.015 0.000 1.135 97 G CA 1.362 46.472 45.100 0.017 0.000 0.767 97 G HN 0.447 nan 8.290 nan 0.000 0.550 98 T N 0.798 115.367 114.554 0.026 0.000 2.737 98 T HA -0.102 4.247 4.350 -0.001 0.000 0.265 98 T C 2.560 177.279 174.700 0.031 0.000 1.038 98 T CA 1.218 63.336 62.100 0.030 0.000 1.144 98 T CB -0.257 68.638 68.868 0.045 0.000 0.866 98 T HN 0.061 nan 8.240 nan 0.000 0.434 99 V N 1.610 121.548 119.914 0.041 0.000 2.343 99 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 99 V C 2.662 178.759 176.094 0.004 0.000 1.051 99 V CA 1.968 64.291 62.300 0.038 0.000 1.036 99 V CB -0.722 31.134 31.823 0.053 0.000 0.654 99 V HN 0.512 nan 8.190 nan 0.000 0.451 100 Q N -0.128 119.668 119.800 -0.006 0.000 2.061 100 Q HA -0.278 4.062 4.340 -0.001 0.000 0.204 100 Q C 1.947 177.916 176.000 -0.052 0.000 0.984 100 Q CA 2.301 58.081 55.803 -0.038 0.000 0.846 100 Q CB -0.184 28.537 28.738 -0.028 0.000 0.902 100 Q HN 0.629 nan 8.270 nan 0.000 0.421 101 D N 0.442 120.824 120.400 -0.030 0.000 2.117 101 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 101 D C 1.944 178.218 176.300 -0.044 0.000 0.987 101 D CA 1.238 55.218 54.000 -0.034 0.000 0.829 101 D CB -0.233 40.557 40.800 -0.015 0.000 0.961 101 D HN 0.384 nan 8.370 nan 0.000 0.460 102 I N 0.616 121.172 120.570 -0.023 0.000 2.226 102 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 102 I C 2.374 178.465 176.117 -0.043 0.000 1.100 102 I CA 0.714 62.005 61.300 -0.014 0.000 1.374 102 I CB -0.118 37.898 38.000 0.028 0.000 1.057 102 I HN -0.036 nan 8.210 nan 0.000 0.413 103 I N 0.291 120.814 120.570 -0.078 0.000 2.226 103 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 103 I C 2.796 178.751 176.117 -0.269 0.000 1.100 103 I CA 1.187 62.373 61.300 -0.191 0.000 1.374 103 I CB -0.430 37.402 38.000 -0.280 0.000 1.057 103 I HN 0.208 nan 8.210 nan 0.000 0.413 104 R N 1.012 121.393 120.500 -0.198 0.000 2.091 104 R HA -0.200 4.139 4.340 -0.001 0.000 0.238 104 R C 2.150 178.357 176.300 -0.155 0.000 1.136 104 R CA 1.596 57.594 56.100 -0.170 0.000 0.959 104 R CB -0.081 30.153 30.300 -0.110 0.000 0.856 104 R HN 0.318 nan 8.270 nan 0.000 0.437 105 E N 0.687 120.789 120.200 -0.162 0.000 2.072 105 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 105 E C 2.178 178.457 176.600 -0.535 0.000 0.985 105 E CA 0.981 57.221 56.400 -0.268 0.000 0.801 105 E CB -0.162 29.425 29.700 -0.189 0.000 0.750 105 E HN 0.422 nan 8.360 nan 0.000 0.452 106 L N 0.588 121.640 121.223 -0.286 0.000 2.046 106 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 106 L C 2.593 179.512 176.870 0.080 0.000 1.077 106 L CA 1.150 55.936 54.840 -0.090 0.000 0.747 106 L CB -0.572 41.618 42.059 0.219 0.000 0.896 106 L HN 0.068 nan 8.230 nan 0.000 0.432 107 A N 0.150 123.035 122.820 0.109 0.000 1.902 107 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 107 A C 2.436 180.077 177.584 0.094 0.000 1.181 107 A CA 1.799 53.954 52.037 0.195 0.000 0.623 107 A CB -0.608 18.396 19.000 0.007 0.000 0.818 107 A HN 0.379 nan 8.150 nan 0.000 0.443 108 R N -0.853 119.638 120.500 -0.014 0.000 2.120 108 R HA -0.177 4.162 4.340 -0.001 0.000 0.234 108 R C 1.784 178.174 176.300 0.151 0.000 1.123 108 R CA 1.817 57.935 56.100 0.030 0.000 0.975 108 R CB -0.469 29.823 30.300 -0.013 0.000 0.866 108 R HN 0.802 nan 8.270 nan 0.000 0.446 109 H N -1.921 117.235 119.070 0.144 0.000 2.495 109 H HA 0.071 4.626 4.556 -0.001 0.000 0.287 109 H C 1.130 176.531 175.328 0.122 0.000 1.033 109 H CA 0.310 56.463 56.048 0.176 0.000 1.307 109 H CB 0.434 30.377 29.762 0.302 0.000 1.401 109 H HN 0.594 nan 8.280 nan 0.000 0.555 110 G N 0.049 108.980 108.800 0.218 0.000 2.184 110 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.206 110 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.206 110 G C 0.362 175.309 174.900 0.079 0.000 0.995 110 G CA -0.110 45.066 45.100 0.126 0.000 0.651 110 G HN 0.606 nan 8.290 nan 0.000 0.511 111 A N -0.096 122.796 122.820 0.119 0.000 2.386 111 A HA 0.760 5.079 4.320 -0.001 0.000 0.248 111 A C 1.248 178.740 177.584 -0.153 0.000 1.082 111 A CA 0.447 52.483 52.037 -0.001 0.000 0.789 111 A CB 0.368 19.424 19.000 0.093 0.000 1.025 111 A HN 0.306 nan 8.150 nan 0.000 0.490 112 R N 0.093 120.318 120.500 -0.458 0.000 2.526 112 R HA 0.130 4.469 4.340 -0.001 0.000 0.346 112 R C -0.606 175.085 176.300 -1.015 0.000 0.926 112 R CA 0.196 55.811 56.100 -0.809 0.000 1.147 112 R CB 0.508 30.616 30.300 -0.319 0.000 1.629 112 R HN 0.791 nan 8.270 nan 0.000 0.516 113 R N 0.875 120.856 120.500 -0.865 0.000 2.483 113 R HA 0.455 4.795 4.340 -0.001 0.000 0.303 113 R C -1.259 174.642 176.300 -0.665 0.000 0.987 113 R CA -0.750 54.771 56.100 -0.965 0.000 0.881 113 R CB 2.089 31.518 30.300 -1.452 0.000 1.177 113 R HN -0.179 nan 8.270 nan 0.000 0.451 114 L N 2.851 123.905 121.223 -0.281 0.000 2.385 114 L HA 0.532 4.871 4.340 -0.001 0.000 0.273 114 L C -1.310 175.681 176.870 0.203 0.000 0.990 114 L CA -0.754 54.101 54.840 0.024 0.000 0.821 114 L CB 2.370 44.569 42.059 0.233 0.000 1.279 114 L HN 0.348 nan 8.230 nan 0.000 0.412 115 V N 6.327 126.343 119.914 0.170 0.000 2.384 115 V HA 0.434 4.553 4.120 -0.001 0.000 0.287 115 V C -0.168 176.019 176.094 0.155 0.000 1.020 115 V CA -0.466 61.955 62.300 0.201 0.000 0.850 115 V CB 1.501 33.434 31.823 0.183 0.000 0.987 115 V HN 0.608 nan 8.190 nan 0.000 0.436 116 L N 5.660 126.977 121.223 0.156 0.000 2.262 116 L HA 0.549 4.889 4.340 -0.001 0.000 0.288 116 L C -0.102 176.851 176.870 0.139 0.000 1.035 116 L CA -0.075 54.849 54.840 0.140 0.000 0.820 116 L CB 1.255 43.394 42.059 0.133 0.000 1.204 116 L HN 0.638 nan 8.230 nan 0.000 0.424 117 M N 5.535 125.221 119.600 0.143 0.000 2.061 117 M HA 0.244 4.723 4.480 -0.001 0.000 0.346 117 M C -0.468 175.948 176.300 0.193 0.000 1.112 117 M CA -0.140 55.260 55.300 0.166 0.000 1.021 117 M CB 0.636 33.333 32.600 0.160 0.000 1.530 117 M HN 0.537 nan 8.290 nan 0.000 0.437 118 N N 2.611 121.428 118.700 0.194 0.000 2.499 118 N HA 0.360 5.100 4.740 -0.001 0.000 0.281 118 N C 0.387 176.055 175.510 0.264 0.000 1.098 118 N CA -0.021 53.151 53.050 0.203 0.000 0.979 118 N CB 1.184 39.761 38.487 0.151 0.000 1.121 118 N HN 0.912 nan 8.380 nan 0.000 0.466 119 G N 1.143 110.127 108.800 0.307 0.000 3.441 119 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.263 119 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.263 119 G C -0.470 174.666 174.900 0.392 0.000 1.014 119 G CA 0.022 45.358 45.100 0.395 0.000 0.833 119 G HN 0.711 nan 8.290 nan 0.000 0.514 120 H N -0.682 118.523 119.070 0.226 0.000 2.970 120 H HA 0.339 4.895 4.556 0.000 0.000 0.315 120 H C 0.606 176.069 175.328 0.226 0.000 0.992 120 H CA -1.262 54.926 56.048 0.233 0.000 1.363 120 H CB 0.592 30.476 29.762 0.202 0.000 1.532 120 H HN -0.010 nan 8.280 nan 0.000 0.514 121 Y N 3.762 123.990 120.300 -0.120 0.000 2.096 121 Y HA -0.314 4.235 4.550 -0.001 0.000 0.278 121 Y C 1.481 177.287 175.900 -0.156 0.000 1.192 121 Y CA 2.572 60.593 58.100 -0.131 0.000 1.143 121 Y CB 0.131 38.527 38.460 -0.107 0.000 0.963 121 Y HN 0.719 nan 8.280 nan 0.000 0.505 122 E N -0.053 119.897 120.200 -0.417 0.000 2.401 122 E HA -0.156 4.194 4.350 -0.001 0.000 0.199 122 E C 1.676 178.326 176.600 0.083 0.000 1.023 122 E CA 1.003 57.292 56.400 -0.184 0.000 0.859 122 E CB -0.243 29.458 29.700 0.001 0.000 0.780 122 E HN 0.514 nan 8.360 nan 0.000 0.523 123 N N -0.294 118.462 118.700 0.093 0.000 2.354 123 N HA -0.034 4.705 4.740 -0.001 0.000 0.179 123 N C 1.406 176.984 175.510 0.113 0.000 1.021 123 N CA 0.678 53.879 53.050 0.251 0.000 0.887 123 N CB -0.171 38.482 38.487 0.276 0.000 0.974 123 N HN -0.008 nan 8.380 nan 0.000 0.437 124 S N 1.447 117.113 115.700 -0.058 0.000 2.433 124 S HA -0.231 4.239 4.470 -0.001 0.000 0.276 124 S C 1.819 176.321 174.600 -0.163 0.000 1.122 124 S CA 1.570 59.690 58.200 -0.133 0.000 1.277 124 S CB -0.273 62.756 63.200 -0.284 0.000 1.198 124 S HN 0.298 nan 8.310 nan 0.000 0.440 125 M N -0.242 119.170 119.600 -0.312 0.000 2.296 125 M HA 0.091 4.570 4.480 -0.001 0.000 0.265 125 M C 1.765 177.761 176.300 -0.507 0.000 1.064 125 M CA 1.143 56.175 55.300 -0.447 0.000 1.109 125 M CB -1.437 30.788 32.600 -0.625 0.000 1.396 125 M HN 0.294 nan 8.290 nan 0.000 0.430 126 F N -0.206 119.646 119.950 -0.163 0.000 2.456 126 F HA 0.024 4.550 4.527 -0.001 0.000 0.298 126 F C 2.220 177.982 175.800 -0.063 0.000 1.104 126 F CA 0.517 58.438 58.000 -0.131 0.000 1.435 126 F CB -0.586 38.316 39.000 -0.164 0.000 1.078 126 F HN 0.022 nan 8.300 nan 0.000 0.546 127 I N -0.898 119.722 120.570 0.083 0.000 2.286 127 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 127 I C 2.245 178.370 176.117 0.014 0.000 1.104 127 I CA 0.643 61.982 61.300 0.066 0.000 1.397 127 I CB -0.433 37.608 38.000 0.069 0.000 1.072 127 I HN -0.095 nan 8.210 nan 0.000 0.417 128 V N 0.957 120.848 119.914 -0.038 0.000 2.332 128 V HA -0.299 3.821 4.120 -0.001 0.000 0.248 128 V C 2.528 178.589 176.094 -0.055 0.000 1.055 128 V CA 2.235 64.502 62.300 -0.055 0.000 1.038 128 V CB -0.577 31.187 31.823 -0.098 0.000 0.651 128 V HN 0.431 nan 8.190 nan 0.000 0.450 129 E N 0.768 120.925 120.200 -0.072 0.000 2.106 129 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 129 E C 2.204 178.791 176.600 -0.022 0.000 0.984 129 E CA 1.503 57.870 56.400 -0.055 0.000 0.806 129 E CB -0.763 28.902 29.700 -0.058 0.000 0.750 129 E HN 0.467 nan 8.360 nan 0.000 0.458 130 G N 0.771 109.574 108.800 0.004 0.000 2.440 130 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 130 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 130 G C 1.677 176.564 174.900 -0.022 0.000 1.154 130 G CA 1.058 46.161 45.100 0.005 0.000 0.767 130 G HN 0.329 nan 8.290 nan 0.000 0.552 131 I N 0.632 121.192 120.570 -0.016 0.000 2.179 131 I HA -0.139 4.030 4.170 -0.001 0.000 0.242 131 I C 2.422 178.509 176.117 -0.051 0.000 1.088 131 I CA 1.624 62.909 61.300 -0.026 0.000 1.357 131 I CB -0.271 37.734 38.000 0.008 0.000 1.051 131 I HN 0.158 nan 8.210 nan 0.000 0.409 132 D N 0.972 121.344 120.400 -0.046 0.000 2.097 132 D HA -0.167 4.473 4.640 -0.001 0.000 0.195 132 D C 2.274 178.526 176.300 -0.081 0.000 0.989 132 D CA 1.250 55.215 54.000 -0.059 0.000 0.827 132 D CB 0.004 40.773 40.800 -0.052 0.000 0.966 132 D HN 0.207 nan 8.370 nan 0.000 0.456 133 L N -0.042 121.139 121.223 -0.069 0.000 2.083 133 L HA -0.090 4.250 4.340 -0.001 0.000 0.209 133 L C 2.564 179.369 176.870 -0.109 0.000 1.083 133 L CA 1.010 55.805 54.840 -0.074 0.000 0.752 133 L CB -0.536 41.498 42.059 -0.041 0.000 0.899 133 L HN 0.099 nan 8.230 nan 0.000 0.433 134 A N 0.279 123.029 122.820 -0.116 0.000 1.898 134 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 134 A C 2.241 179.703 177.584 -0.205 0.000 1.181 134 A CA 1.206 53.147 52.037 -0.162 0.000 0.620 134 A CB -0.588 18.300 19.000 -0.187 0.000 0.819 134 A HN 0.341 nan 8.150 nan 0.000 0.442 135 L N -0.962 120.151 121.223 -0.182 0.000 2.093 135 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 135 L C 2.759 179.501 176.870 -0.213 0.000 1.085 135 L CA 1.532 56.271 54.840 -0.168 0.000 0.755 135 L CB -0.506 41.496 42.059 -0.095 0.000 0.904 135 L HN 0.493 nan 8.230 nan 0.000 0.435 136 R N 0.670 121.020 120.500 -0.249 0.000 2.083 136 R HA -0.229 4.110 4.340 -0.001 0.000 0.237 136 R C 2.145 178.025 176.300 -0.699 0.000 1.137 136 R CA 1.899 57.745 56.100 -0.424 0.000 0.951 136 R CB -0.156 29.949 30.300 -0.324 0.000 0.851 136 R HN 0.361 nan 8.270 nan 0.000 0.434 137 E N 0.329 120.277 120.200 -0.420 0.000 2.051 137 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 137 E C 2.153 178.638 176.600 -0.191 0.000 0.991 137 E CA 1.367 57.605 56.400 -0.270 0.000 0.799 137 E CB -0.051 29.579 29.700 -0.116 0.000 0.748 137 E HN 0.380 nan 8.360 nan 0.000 0.449 138 L N 0.266 121.379 121.223 -0.183 0.000 2.079 138 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 138 L C 2.783 179.608 176.870 -0.075 0.000 1.081 138 L CA 1.187 55.960 54.840 -0.111 0.000 0.752 138 L CB -0.405 41.578 42.059 -0.127 0.000 0.896 138 L HN 0.126 nan 8.230 nan 0.000 0.433 139 R N -0.645 119.766 120.500 -0.150 0.000 2.081 139 R HA -0.212 4.127 4.340 -0.001 0.000 0.235 139 R C 2.374 178.690 176.300 0.027 0.000 1.131 139 R CA 1.631 57.675 56.100 -0.093 0.000 0.960 139 R CB -0.238 29.961 30.300 -0.169 0.000 0.856 139 R HN 0.202 nan 8.270 nan 0.000 0.436 140 Y N -0.225 120.072 120.300 -0.006 0.000 2.333 140 Y HA -0.019 4.531 4.550 -0.001 0.000 0.290 140 Y C 2.169 178.068 175.900 -0.002 0.000 1.144 140 Y CA 0.639 58.737 58.100 -0.005 0.000 1.228 140 Y CB -0.645 37.809 38.460 -0.009 0.000 0.985 140 Y HN 0.218 nan 8.280 nan 0.000 0.542 141 A N -0.872 122.030 122.820 0.136 0.000 2.208 141 A HA 0.410 4.729 4.320 -0.001 0.000 0.209 141 A C 2.036 179.658 177.584 0.063 0.000 1.161 141 A CA 0.895 52.980 52.037 0.081 0.000 0.782 141 A CB -0.804 18.225 19.000 0.048 0.000 0.816 141 A HN 0.569 nan 8.150 nan 0.000 0.477 142 G N -1.078 107.761 108.800 0.065 0.000 2.131 142 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.223 142 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.223 142 G C -0.034 174.894 174.900 0.047 0.000 0.990 142 G CA 0.137 45.270 45.100 0.054 0.000 0.671 142 G HN 0.441 nan 8.290 nan 0.000 0.521 143 I N 0.464 121.059 120.570 0.043 0.000 2.330 143 I HA 0.388 4.557 4.170 -0.001 0.000 0.289 143 I C 0.928 177.078 176.117 0.055 0.000 1.001 143 I CA -0.388 60.945 61.300 0.056 0.000 1.193 143 I CB 1.664 39.704 38.000 0.068 0.000 1.345 143 I HN 0.114 nan 8.210 nan 0.000 0.461 144 Q N 3.032 122.872 119.800 0.067 0.000 2.127 144 Q HA 0.035 4.374 4.340 -0.001 0.000 0.222 144 Q C -0.137 175.916 176.000 0.089 0.000 0.794 144 Q CA -0.041 55.801 55.803 0.065 0.000 1.010 144 Q CB 0.795 29.558 28.738 0.043 0.000 1.170 144 Q HN 0.728 nan 8.270 nan 0.000 0.479 145 D N -0.350 120.113 120.400 0.105 0.000 2.427 145 D HA 0.013 4.653 4.640 -0.001 0.000 0.224 145 D C -0.386 175.985 176.300 0.118 0.000 1.157 145 D CA -0.356 53.700 54.000 0.094 0.000 0.828 145 D CB -0.343 40.492 40.800 0.059 0.000 0.974 145 D HN -0.041 nan 8.370 nan 0.000 0.498 146 F N 1.619 121.591 119.950 0.035 0.000 2.410 146 F HA 0.412 4.938 4.527 -0.002 0.000 0.349 146 F C 0.042 175.888 175.800 0.076 0.000 1.117 146 F CA -0.947 57.078 58.000 0.042 0.000 1.104 146 F CB 1.182 40.193 39.000 0.019 0.000 1.122 146 F HN -0.265 nan 8.300 nan 0.000 0.483 147 K N 5.513 125.986 120.400 0.122 0.000 2.324 147 K HA 0.716 5.035 4.320 -0.001 0.000 0.253 147 K C -2.005 174.811 176.600 0.360 0.000 0.932 147 K CA -0.689 55.763 56.287 0.274 0.000 0.799 147 K CB 1.741 34.428 32.500 0.312 0.000 1.154 147 K HN 0.497 nan 8.250 nan 0.000 0.425 148 V N 3.829 123.941 119.914 0.330 0.000 2.604 148 V HA 0.420 4.539 4.120 -0.001 0.000 0.305 148 V C -0.768 175.451 176.094 0.208 0.000 1.043 148 V CA -0.950 61.539 62.300 0.315 0.000 0.888 148 V CB 1.843 33.826 31.823 0.267 0.000 0.995 148 V HN 0.532 nan 8.190 nan 0.000 0.429 149 V N 5.128 125.175 119.914 0.222 0.000 2.378 149 V HA 0.471 4.590 4.120 -0.001 0.000 0.288 149 V C -0.306 175.870 176.094 0.136 0.000 1.016 149 V CA -0.524 61.849 62.300 0.121 0.000 0.840 149 V CB 1.890 33.762 31.823 0.083 0.000 0.994 149 V HN 0.629 nan 8.190 nan 0.000 0.431 150 V N 7.025 127.001 119.914 0.103 0.000 2.398 150 V HA 0.711 4.830 4.120 -0.001 0.000 0.286 150 V C -0.399 175.762 176.094 0.113 0.000 1.026 150 V CA -0.495 61.867 62.300 0.104 0.000 0.868 150 V CB 1.326 33.193 31.823 0.073 0.000 0.982 150 V HN 0.790 nan 8.190 nan 0.000 0.443 151 L N 2.449 123.756 121.223 0.139 0.000 2.540 151 L HA 0.846 5.186 4.340 -0.001 0.000 0.256 151 L C -0.537 176.437 176.870 0.174 0.000 1.001 151 L CA -0.594 54.358 54.840 0.186 0.000 0.843 151 L CB 2.150 44.387 42.059 0.296 0.000 1.436 151 L HN 0.293 nan 8.230 nan 0.000 0.410 152 S N 0.342 116.142 115.700 0.167 0.000 2.474 152 S HA 0.343 4.813 4.470 -0.001 0.000 0.321 152 S C 0.421 175.084 174.600 0.105 0.000 1.080 152 S CA -0.404 57.842 58.200 0.077 0.000 1.106 152 S CB 0.576 63.755 63.200 -0.034 0.000 0.984 152 S HN 0.812 nan 8.310 nan 0.000 0.464 153 Y N 1.930 122.325 120.300 0.158 0.000 2.283 153 Y HA -0.187 4.362 4.550 -0.000 0.000 0.285 153 Y C 1.903 177.977 175.900 0.291 0.000 1.176 153 Y CA 1.377 59.567 58.100 0.150 0.000 1.229 153 Y CB -0.808 37.727 38.460 0.126 0.000 0.975 153 Y HN 0.636 nan 8.280 nan 0.000 0.537 154 A N 0.658 123.254 122.820 -0.372 0.000 2.067 154 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 154 A C 1.570 178.960 177.584 -0.324 0.000 1.158 154 A CA 1.463 53.330 52.037 -0.284 0.000 0.661 154 A CB -0.638 17.958 19.000 -0.674 0.000 0.801 154 A HN 0.555 nan 8.150 nan 0.000 0.452 155 D N -1.202 119.085 120.400 -0.188 0.000 2.363 155 D HA 0.027 4.667 4.640 -0.001 0.000 0.226 155 D C 0.131 176.340 176.300 -0.151 0.000 1.020 155 D CA 0.500 54.327 54.000 -0.288 0.000 0.892 155 D CB -0.135 40.522 40.800 -0.239 0.000 0.900 155 D HN 0.498 nan 8.370 nan 0.000 0.531 156 F N 0.094 120.031 119.950 -0.022 0.000 2.641 156 F HA 0.114 4.641 4.527 0.000 0.000 0.302 156 F C 0.835 176.716 175.800 0.134 0.000 1.098 156 F CA -0.111 57.926 58.000 0.062 0.000 1.318 156 F CB 0.649 39.711 39.000 0.103 0.000 1.035 156 F HN -0.294 nan 8.300 nan 0.000 0.551 157 V N 0.687 120.794 119.914 0.323 0.000 2.233 157 V HA 0.189 4.309 4.120 -0.001 0.000 0.261 157 V C 0.835 177.150 176.094 0.368 0.000 1.076 157 V CA -0.274 62.270 62.300 0.406 0.000 1.001 157 V CB 0.860 33.099 31.823 0.692 0.000 1.206 157 V HN 0.217 nan 8.190 nan 0.000 0.468 158 K N 0.842 121.356 120.400 0.190 0.000 2.387 158 K HA 0.106 4.426 4.320 -0.001 0.000 0.197 158 K C 0.879 177.534 176.600 0.093 0.000 1.127 158 K CA -0.188 56.186 56.287 0.145 0.000 0.950 158 K CB 0.351 32.874 32.500 0.037 0.000 1.017 158 K HN 0.569 nan 8.250 nan 0.000 0.519 159 D N 2.262 122.709 120.400 0.079 0.000 2.662 159 D HA -0.062 4.577 4.640 -0.001 0.000 0.233 159 D C -1.786 174.539 176.300 0.042 0.000 1.129 159 D CA -0.840 53.192 54.000 0.054 0.000 0.851 159 D CB 1.380 42.215 40.800 0.058 0.000 1.152 159 D HN 0.056 nan 8.370 nan 0.000 0.507 160 P HA -0.154 nan 4.420 nan 0.000 0.217 160 P C 0.980 178.291 177.300 0.018 0.000 1.148 160 P CA 1.743 64.854 63.100 0.018 0.000 0.828 160 P CB 0.143 31.857 31.700 0.023 0.000 0.783 161 A N -0.738 122.097 122.820 0.025 0.000 1.883 161 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 161 A C 2.310 179.908 177.584 0.024 0.000 1.186 161 A CA 2.076 54.127 52.037 0.023 0.000 0.624 161 A CB -1.642 17.373 19.000 0.025 0.000 0.822 161 A HN 0.056 nan 8.150 nan 0.000 0.444 162 V N 0.530 120.464 119.914 0.034 0.000 2.323 162 V HA -0.180 3.939 4.120 -0.001 0.000 0.244 162 V C 2.434 178.547 176.094 0.031 0.000 1.041 162 V CA 1.439 63.763 62.300 0.040 0.000 1.025 162 V CB -0.662 31.205 31.823 0.074 0.000 0.656 162 V HN 0.495 nan 8.190 nan 0.000 0.451 163 I N 0.309 120.886 120.570 0.012 0.000 2.151 163 I HA -0.346 3.823 4.170 -0.001 0.000 0.243 163 I C 2.557 178.691 176.117 0.029 0.000 1.080 163 I CA 1.992 63.262 61.300 -0.050 0.000 1.339 163 I CB -1.329 36.549 38.000 -0.203 0.000 1.039 163 I HN 0.477 nan 8.210 nan 0.000 0.409 164 Q N 0.659 120.472 119.800 0.022 0.000 2.061 164 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 164 Q C 2.266 178.287 176.000 0.034 0.000 0.984 164 Q CA 1.819 57.647 55.803 0.042 0.000 0.846 164 Q CB 0.009 28.765 28.738 0.029 0.000 0.902 164 Q HN 0.572 nan 8.270 nan 0.000 0.421 165 Q N -0.223 119.585 119.800 0.012 0.000 2.170 165 Q HA -0.124 4.215 4.340 -0.001 0.000 0.203 165 Q C 2.129 178.096 176.000 -0.055 0.000 0.976 165 Q CA 1.167 56.962 55.803 -0.014 0.000 0.858 165 Q CB 0.068 28.798 28.738 -0.014 0.000 0.907 165 Q HN 0.426 nan 8.270 nan 0.000 0.433 166 L N -1.287 119.898 121.223 -0.065 0.000 2.127 166 L HA -0.068 4.272 4.340 -0.001 0.000 0.203 166 L C 0.359 176.963 176.870 -0.443 0.000 1.080 166 L CA 0.705 55.395 54.840 -0.249 0.000 0.768 166 L CB 0.195 42.129 42.059 -0.208 0.000 0.924 166 L HN 0.199 nan 8.230 nan 0.000 0.444 167 Y N -0.528 119.756 120.300 -0.026 0.000 2.553 167 Y HA 0.252 4.801 4.550 -0.001 0.000 0.369 167 Y C -1.586 174.329 175.900 0.025 0.000 0.964 167 Y CA -2.376 55.740 58.100 0.027 0.000 1.156 167 Y CB -0.233 38.299 38.460 0.120 0.000 1.218 167 Y HN -0.019 nan 8.280 nan 0.000 0.630 168 P HA -0.206 nan 4.420 nan 0.000 0.218 168 P C 1.189 178.530 177.300 0.070 0.000 1.149 168 P CA 1.382 64.518 63.100 0.061 0.000 0.817 168 P CB 0.655 32.365 31.700 0.018 0.000 0.785 169 E N 0.594 120.838 120.200 0.074 0.000 2.478 169 E HA 0.180 4.530 4.350 -0.001 0.000 0.198 169 E C 0.503 177.156 176.600 0.088 0.000 1.046 169 E CA 0.555 56.993 56.400 0.064 0.000 0.870 169 E CB -0.608 29.121 29.700 0.049 0.000 0.818 169 E HN 0.307 nan 8.360 nan 0.000 0.527 170 G N -0.379 108.505 108.800 0.141 0.000 2.931 170 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.675 170 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.675 170 G C -1.231 173.788 174.900 0.198 0.000 1.339 170 G CA -0.536 44.647 45.100 0.138 0.000 0.866 170 G HN 0.115 nan 8.290 nan 0.000 0.616 171 F N 2.890 122.810 119.950 -0.050 0.000 2.394 171 F HA 0.738 5.264 4.527 -0.001 0.000 0.340 171 F C 1.046 176.709 175.800 -0.228 0.000 1.105 171 F CA -1.567 56.271 58.000 -0.270 0.000 1.124 171 F CB 1.250 40.040 39.000 -0.350 0.000 1.145 171 F HN 0.341 nan 8.300 nan 0.000 0.505 172 L N 4.986 125.642 121.223 -0.945 0.000 2.906 172 L HA 0.448 4.787 4.340 -0.001 0.000 0.255 172 L C 0.609 176.920 176.870 -0.932 0.000 1.166 172 L CA 0.198 54.617 54.840 -0.701 0.000 0.977 172 L CB -0.445 41.389 42.059 -0.376 0.000 1.313 172 L HN 0.937 nan 8.230 nan 0.000 0.549 173 G N -0.887 106.747 108.800 -1.944 0.000 2.603 173 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.686 173 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.686 173 G C -0.758 173.664 174.900 -0.797 0.000 1.286 173 G CA -0.418 43.992 45.100 -1.150 0.000 0.871 173 G HN 0.123 nan 8.290 nan 0.000 0.568 174 W N -0.471 120.698 121.300 -0.218 0.000 2.872 174 W HA 0.253 4.912 4.660 -0.002 0.000 0.266 174 W C 1.929 178.357 176.519 -0.151 0.000 1.276 174 W CA 0.714 57.995 57.345 -0.106 0.000 1.471 174 W CB 0.149 29.559 29.460 -0.083 0.000 1.071 174 W HN 0.545 nan 8.180 nan 0.000 0.619 175 D N 1.232 121.656 120.400 0.040 0.000 2.389 175 D HA -0.110 4.530 4.640 -0.001 0.000 0.221 175 D C 1.333 177.633 176.300 0.000 0.000 0.974 175 D CA 1.211 55.190 54.000 -0.035 0.000 0.923 175 D CB -0.067 40.710 40.800 -0.039 0.000 0.892 175 D HN 0.341 nan 8.370 nan 0.000 0.518 176 I N -2.704 117.867 120.570 0.002 0.000 4.147 176 I HA 0.162 4.332 4.170 -0.001 0.000 0.329 176 I C 0.319 176.492 176.117 0.093 0.000 1.424 176 I CA -0.308 61.023 61.300 0.052 0.000 1.127 176 I CB 0.214 38.216 38.000 0.003 0.000 1.128 176 I HN -0.359 nan 8.210 nan 0.000 0.417 177 E N 2.432 122.692 120.200 0.100 0.000 2.261 177 E HA 0.085 4.434 4.350 -0.001 0.000 0.308 177 E C -0.713 176.030 176.600 0.238 0.000 1.400 177 E CA 0.045 56.545 56.400 0.168 0.000 1.542 177 E CB -0.589 29.210 29.700 0.167 0.000 1.369 177 E HN 0.485 nan 8.360 nan 0.000 0.493 178 H N -0.609 118.535 119.070 0.124 0.000 2.638 178 H HA 0.381 4.937 4.556 -0.001 0.000 0.317 178 H C 0.942 176.343 175.328 0.121 0.000 1.006 178 H CA 0.321 56.428 56.048 0.098 0.000 1.222 178 H CB 0.792 30.564 29.762 0.016 0.000 1.419 178 H HN 0.390 nan 8.280 nan 0.000 0.489 179 G N 3.301 111.984 108.800 -0.195 0.000 2.160 179 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.251 179 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.251 179 G C 0.575 175.583 174.900 0.180 0.000 1.008 179 G CA 0.493 45.570 45.100 -0.037 0.000 0.724 179 G HN 1.036 nan 8.290 nan 0.000 0.514 180 G N -1.511 107.399 108.800 0.183 0.000 2.782 180 G HA2 0.575 4.534 3.960 -0.001 0.000 0.201 180 G HA3 0.575 4.534 3.960 -0.001 0.000 0.201 180 G C 1.254 176.267 174.900 0.188 0.000 1.374 180 G CA 0.444 45.645 45.100 0.168 0.000 1.039 180 G HN 0.645 nan 8.290 nan 0.000 0.576 181 V N -0.341 119.672 119.914 0.165 0.000 2.332 181 V HA -0.141 3.979 4.120 -0.001 0.000 0.248 181 V C 2.312 178.488 176.094 0.138 0.000 1.055 181 V CA 2.129 64.483 62.300 0.090 0.000 1.038 181 V CB -0.817 30.991 31.823 -0.025 0.000 0.651 181 V HN 0.510 nan 8.190 nan 0.000 0.450 182 F N 1.022 121.061 119.950 0.148 0.000 2.046 182 F HA -0.194 4.333 4.527 -0.001 0.000 0.297 182 F C 2.506 178.426 175.800 0.200 0.000 1.123 182 F CA 2.324 60.435 58.000 0.186 0.000 1.199 182 F CB -0.215 38.947 39.000 0.271 0.000 0.972 182 F HN 0.159 nan 8.300 nan 0.000 0.474 183 E N -0.881 119.621 120.200 0.503 0.000 2.072 183 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 183 E C 2.098 178.810 176.600 0.186 0.000 0.985 183 E CA 1.681 58.305 56.400 0.374 0.000 0.801 183 E CB -0.301 29.639 29.700 0.400 0.000 0.750 183 E HN 0.369 nan 8.360 nan 0.000 0.452 184 T N 0.551 115.215 114.554 0.183 0.000 2.788 184 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 184 T C 2.083 176.821 174.700 0.063 0.000 1.044 184 T CA 1.276 63.465 62.100 0.149 0.000 1.139 184 T CB -0.134 68.864 68.868 0.217 0.000 0.867 184 T HN 0.034 nan 8.240 nan 0.000 0.454 185 S N 1.171 116.876 115.700 0.008 0.000 2.368 185 S HA 0.074 4.544 4.470 -0.001 0.000 0.224 185 S C 2.017 176.574 174.600 -0.072 0.000 1.029 185 S CA 0.732 58.897 58.200 -0.059 0.000 0.988 185 S CB -0.401 62.723 63.200 -0.127 0.000 0.838 185 S HN 0.352 nan 8.310 nan 0.000 0.462 186 L N 0.841 122.014 121.223 -0.082 0.000 2.046 186 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 186 L C 2.613 179.469 176.870 -0.025 0.000 1.077 186 L CA 0.948 55.743 54.840 -0.076 0.000 0.747 186 L CB -0.434 41.594 42.059 -0.051 0.000 0.896 186 L HN 0.326 nan 8.230 nan 0.000 0.432 187 M N -0.574 119.043 119.600 0.029 0.000 2.117 187 M HA -0.195 4.285 4.480 -0.001 0.000 0.262 187 M C 2.358 178.678 176.300 0.035 0.000 1.065 187 M CA 1.733 57.075 55.300 0.070 0.000 1.114 187 M CB -0.909 31.737 32.600 0.077 0.000 1.361 187 M HN 0.258 nan 8.290 nan 0.000 0.408 188 L N -0.497 120.734 121.223 0.014 0.000 2.191 188 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 188 L C 2.425 179.273 176.870 -0.036 0.000 1.103 188 L CA 0.970 55.809 54.840 -0.001 0.000 0.769 188 L CB -0.702 41.354 42.059 -0.005 0.000 0.908 188 L HN 0.260 nan 8.230 nan 0.000 0.438 189 A N -1.143 121.641 122.820 -0.060 0.000 2.147 189 A HA 0.172 4.491 4.320 -0.001 0.000 0.211 189 A C 2.007 179.504 177.584 -0.144 0.000 1.160 189 A CA 0.435 52.419 52.037 -0.090 0.000 0.781 189 A CB 0.093 19.039 19.000 -0.090 0.000 0.842 189 A HN 0.348 nan 8.150 nan 0.000 0.475 190 L N -3.258 117.853 121.223 -0.187 0.000 2.526 190 L HA 0.243 4.583 4.340 -0.001 0.000 0.210 190 L C -0.059 176.391 176.870 -0.699 0.000 1.048 190 L CA 0.450 55.032 54.840 -0.431 0.000 0.852 190 L CB 0.463 42.270 42.059 -0.420 0.000 1.128 190 L HN 0.349 nan 8.230 nan 0.000 0.482 191 Y N -0.010 120.272 120.300 -0.031 0.000 2.477 191 Y HA 0.261 4.809 4.550 -0.002 0.000 0.340 191 Y C -1.766 174.120 175.900 -0.024 0.000 0.987 191 Y CA -2.231 55.851 58.100 -0.030 0.000 1.127 191 Y CB 0.017 38.453 38.460 -0.039 0.000 1.139 191 Y HN -0.079 nan 8.280 nan 0.000 0.637 192 P HA -0.195 nan 4.420 nan 0.000 0.216 192 P C 0.591 177.923 177.300 0.053 0.000 1.150 192 P CA 1.670 64.794 63.100 0.040 0.000 0.843 192 P CB 0.601 32.305 31.700 0.007 0.000 0.787 193 D N -0.314 120.124 120.400 0.063 0.000 2.309 193 D HA -0.040 4.599 4.640 -0.001 0.000 0.212 193 D C 1.581 177.908 176.300 0.044 0.000 0.968 193 D CA 0.755 54.785 54.000 0.050 0.000 0.882 193 D CB -0.415 40.416 40.800 0.051 0.000 0.918 193 D HN 0.301 nan 8.370 nan 0.000 0.503 194 L N 0.131 121.389 121.223 0.059 0.000 2.741 194 L HA 0.210 4.549 4.340 -0.001 0.000 0.237 194 L C -0.316 176.561 176.870 0.013 0.000 1.178 194 L CA -0.149 54.702 54.840 0.018 0.000 0.973 194 L CB 0.599 42.651 42.059 -0.013 0.000 1.255 194 L HN -0.259 nan 8.230 nan 0.000 0.498 195 V N -0.940 118.996 119.914 0.038 0.000 2.888 195 V HA 0.358 4.477 4.120 -0.001 0.000 0.309 195 V C -1.360 174.775 176.094 0.069 0.000 1.114 195 V CA -0.601 61.730 62.300 0.052 0.000 0.940 195 V CB 2.797 34.663 31.823 0.072 0.000 1.021 195 V HN -0.023 nan 8.190 nan 0.000 0.426 196 D N 2.845 123.307 120.400 0.103 0.000 2.363 196 D HA 0.309 4.948 4.640 -0.001 0.000 0.258 196 D C 0.552 176.923 176.300 0.119 0.000 1.259 196 D CA -0.470 53.585 54.000 0.092 0.000 0.921 196 D CB 1.404 42.251 40.800 0.077 0.000 1.201 196 D HN 0.270 nan 8.370 nan 0.000 0.524 197 L N 2.071 123.345 121.223 0.085 0.000 2.270 197 L HA -0.113 4.226 4.340 -0.001 0.000 0.217 197 L C 1.339 178.212 176.870 0.003 0.000 1.107 197 L CA 1.655 56.515 54.840 0.033 0.000 0.772 197 L CB -0.170 41.891 42.059 0.004 0.000 0.902 197 L HN 0.442 nan 8.230 nan 0.000 0.439 198 D N -0.986 119.430 120.400 0.027 0.000 2.350 198 D HA -0.127 4.512 4.640 -0.001 0.000 0.216 198 D C 1.908 178.229 176.300 0.036 0.000 0.968 198 D CA 0.662 54.674 54.000 0.020 0.000 0.894 198 D CB 0.082 40.897 40.800 0.025 0.000 0.909 198 D HN 0.466 nan 8.370 nan 0.000 0.520 199 R N 0.075 120.616 120.500 0.068 0.000 2.290 199 R HA 0.123 4.462 4.340 -0.001 0.000 0.197 199 R C 0.581 176.925 176.300 0.074 0.000 0.913 199 R CA -0.121 56.046 56.100 0.113 0.000 1.040 199 R CB 0.701 31.111 30.300 0.183 0.000 0.992 199 R HN -0.065 nan 8.270 nan 0.000 0.500 200 V N 2.418 122.300 119.914 -0.053 0.000 2.644 200 V HA -0.070 4.049 4.120 -0.001 0.000 0.305 200 V C 0.416 176.417 176.094 -0.156 0.000 1.053 200 V CA 0.550 62.691 62.300 -0.264 0.000 1.186 200 V CB 1.050 32.630 31.823 -0.404 0.000 0.895 200 V HN -0.053 nan 8.190 nan 0.000 0.490 201 V N 4.680 124.494 119.914 -0.166 0.000 2.334 201 V HA 0.173 4.292 4.120 -0.001 0.000 0.267 201 V C 0.354 176.333 176.094 -0.193 0.000 1.040 201 V CA -0.445 61.789 62.300 -0.110 0.000 0.866 201 V CB 1.334 33.120 31.823 -0.060 0.000 1.019 201 V HN 0.905 nan 8.190 nan 0.000 0.468 202 D N 4.936 125.247 120.400 -0.148 0.000 2.498 202 D HA 0.126 4.766 4.640 -0.001 0.000 0.229 202 D C 0.180 176.412 176.300 -0.113 0.000 1.188 202 D CA -0.056 53.838 54.000 -0.177 0.000 1.028 202 D CB -0.204 40.533 40.800 -0.105 0.000 1.087 202 D HN 0.791 nan 8.370 nan 0.000 0.510 203 H N 0.058 119.102 119.070 -0.044 0.000 2.567 203 H HA 0.736 5.291 4.556 -0.001 0.000 0.345 203 H C -2.607 172.699 175.328 -0.036 0.000 1.169 203 H CA -2.589 53.437 56.048 -0.036 0.000 1.227 203 H CB -0.304 29.437 29.762 -0.035 0.000 1.607 203 H HN -0.014 nan 8.280 nan 0.000 0.534 204 P HA 0.144 nan 4.420 nan 0.000 0.269 204 P C -2.516 174.889 177.300 0.175 0.000 1.209 204 P CA -0.999 62.165 63.100 0.106 0.000 0.776 204 P CB -0.098 31.623 31.700 0.035 0.000 0.876 205 P HA 0.024 nan 4.420 nan 0.000 0.262 205 P C -0.419 176.873 177.300 -0.013 0.000 1.182 205 P CA 0.463 63.597 63.100 0.057 0.000 0.761 205 P CB 0.212 31.905 31.700 -0.011 0.000 0.795 206 A N 3.398 126.200 122.820 -0.030 0.000 2.445 206 A HA 0.513 4.833 4.320 -0.001 0.000 0.242 206 A C 0.430 177.813 177.584 -0.334 0.000 1.075 206 A CA 0.423 52.317 52.037 -0.238 0.000 0.777 206 A CB -0.264 18.610 19.000 -0.209 0.000 1.013 206 A HN 0.599 nan 8.150 nan 0.000 0.493 207 T N -0.858 113.327 114.554 -0.616 0.000 2.933 207 T HA 0.749 5.099 4.350 -0.001 0.000 0.305 207 T C -0.795 173.456 174.700 -0.748 0.000 1.092 207 T CA -0.519 61.303 62.100 -0.463 0.000 1.008 207 T CB 0.947 69.679 68.868 -0.228 0.000 1.102 207 T HN 0.447 nan 8.240 nan 0.000 0.469 208 F N 0.751 120.637 119.950 -0.107 0.000 2.629 208 F HA 0.742 5.268 4.527 -0.001 0.000 0.316 208 F C -2.078 173.594 175.800 -0.214 0.000 1.081 208 F CA -2.134 55.769 58.000 -0.160 0.000 0.954 208 F CB 0.703 39.602 39.000 -0.169 0.000 1.337 208 F HN 0.505 nan 8.300 nan 0.000 0.474 209 P HA 0.184 nan 4.420 nan 0.000 0.274 209 P C -2.467 174.624 177.300 -0.348 0.000 1.260 209 P CA -1.186 61.720 63.100 -0.322 0.000 0.793 209 P CB 0.168 31.481 31.700 -0.646 0.000 1.048 210 P HA 0.081 nan 4.420 nan 0.000 0.237 210 P C -0.966 176.377 177.300 0.071 0.000 1.723 210 P CA 0.297 63.378 63.100 -0.032 0.000 0.882 210 P CB -0.977 30.762 31.700 0.065 0.000 1.810 211 Y N -3.099 117.207 120.300 0.010 0.000 2.774 211 Y HA 0.601 5.150 4.550 -0.001 0.000 0.346 211 Y C -1.651 174.220 175.900 -0.048 0.000 1.222 211 Y CA -1.611 56.485 58.100 -0.006 0.000 1.088 211 Y CB 0.045 38.507 38.460 0.003 0.000 1.354 211 Y HN -0.275 nan 8.280 nan 0.000 0.455 212 D N 0.410 120.917 120.400 0.179 0.000 2.340 212 D HA 0.741 5.381 4.640 -0.001 0.000 0.240 212 D C -1.340 174.921 176.300 -0.066 0.000 1.001 212 D CA -0.548 53.417 54.000 -0.058 0.000 0.888 212 D CB 2.544 43.250 40.800 -0.157 0.000 1.310 212 D HN 0.564 nan 8.370 nan 0.000 0.474 213 V N 1.826 121.536 119.914 -0.340 0.000 2.656 213 V HA 0.591 4.710 4.120 -0.001 0.000 0.307 213 V C -1.145 174.599 176.094 -0.584 0.000 1.051 213 V CA -0.711 61.434 62.300 -0.258 0.000 0.893 213 V CB 1.241 33.028 31.823 -0.060 0.000 0.999 213 V HN 0.431 nan 8.190 nan 0.000 0.426 214 F N 2.557 122.534 119.950 0.044 0.000 2.561 214 F HA 0.670 5.197 4.527 -0.001 0.000 0.313 214 F C -1.977 173.834 175.800 0.019 0.000 1.126 214 F CA -2.020 55.998 58.000 0.029 0.000 0.918 214 F CB 1.180 40.201 39.000 0.036 0.000 1.199 214 F HN 0.353 nan 8.300 nan 0.000 0.444 215 P HA 0.136 nan 4.420 nan 0.000 0.266 215 P C -0.561 176.770 177.300 0.051 0.000 1.195 215 P CA -0.367 62.827 63.100 0.157 0.000 0.768 215 P CB 0.673 32.418 31.700 0.076 0.000 0.838 216 V N 2.319 122.259 119.914 0.043 0.000 2.694 216 V HA -0.054 4.066 4.120 -0.001 0.000 0.306 216 V C 0.126 176.112 176.094 -0.180 0.000 1.054 216 V CA 0.230 62.461 62.300 -0.114 0.000 1.161 216 V CB 0.316 32.101 31.823 -0.063 0.000 0.916 216 V HN 0.570 nan 8.190 nan 0.000 0.490 217 D N 7.866 128.162 120.400 -0.174 0.000 2.396 217 D HA 0.389 5.028 4.640 -0.001 0.000 0.225 217 D C -1.582 174.593 176.300 -0.207 0.000 1.121 217 D CA -2.210 51.698 54.000 -0.154 0.000 0.853 217 D CB 1.825 42.581 40.800 -0.073 0.000 1.043 217 D HN 0.339 nan 8.370 nan 0.000 0.500 218 P HA -0.184 nan 4.420 nan 0.000 0.217 218 P C 1.008 178.275 177.300 -0.054 0.000 1.151 218 P CA 1.540 64.455 63.100 -0.308 0.000 0.849 218 P CB 0.186 31.740 31.700 -0.243 0.000 0.787 219 A N -0.249 122.540 122.820 -0.050 0.000 2.131 219 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 219 A C 1.947 179.533 177.584 0.002 0.000 1.158 219 A CA 1.249 53.277 52.037 -0.015 0.000 0.665 219 A CB -0.921 18.066 19.000 -0.023 0.000 0.795 219 A HN 0.198 nan 8.150 nan 0.000 0.460 220 R N -0.556 119.962 120.500 0.029 0.000 2.310 220 R HA 0.076 4.415 4.340 -0.001 0.000 0.202 220 R C -0.464 175.934 176.300 0.164 0.000 0.933 220 R CA 0.409 56.555 56.100 0.077 0.000 1.054 220 R CB -0.009 30.380 30.300 0.148 0.000 0.985 220 R HN 0.302 nan 8.270 nan 0.000 0.489 221 T N 2.301 116.960 114.554 0.175 0.000 2.807 221 T HA 0.300 4.649 4.350 -0.001 0.000 0.279 221 T C -2.560 172.226 174.700 0.144 0.000 0.993 221 T CA -1.708 60.544 62.100 0.254 0.000 0.970 221 T CB 2.291 71.439 68.868 0.466 0.000 0.950 221 T HN -0.176 nan 8.240 nan 0.000 0.441 222 P HA 0.102 nan 4.420 nan 0.000 0.262 222 P C 0.746 178.078 177.300 0.054 0.000 1.182 222 P CA -0.007 63.011 63.100 -0.137 0.000 0.761 222 P CB 0.369 31.754 31.700 -0.525 0.000 0.795 223 A N 6.692 129.544 122.820 0.054 0.000 1.909 223 A HA -0.211 4.109 4.320 -0.001 0.000 0.221 223 A C -0.299 177.438 177.584 0.255 0.000 1.223 223 A CA 2.106 54.235 52.037 0.154 0.000 0.658 223 A CB -2.549 16.516 19.000 0.109 0.000 0.831 223 A HN 0.521 nan 8.150 nan 0.000 0.462 224 P HA 0.067 nan 4.420 nan 0.000 0.222 224 P C 1.064 178.447 177.300 0.139 0.000 1.147 224 P CA 1.733 64.812 63.100 -0.035 0.000 0.790 224 P CB -0.123 31.415 31.700 -0.270 0.000 0.780 225 G N -1.977 106.916 108.800 0.156 0.000 2.194 225 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.236 225 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.236 225 G C 0.402 175.308 174.900 0.010 0.000 0.987 225 G CA 0.252 45.286 45.100 -0.110 0.000 0.635 225 G HN 0.525 nan 8.290 nan 0.000 0.520 226 T N -0.794 113.841 114.554 0.134 0.000 2.913 226 T HA 0.711 5.061 4.350 -0.001 0.000 0.287 226 T C 1.355 176.241 174.700 0.310 0.000 1.008 226 T CA -0.365 61.873 62.100 0.229 0.000 1.067 226 T CB 1.889 70.915 68.868 0.263 0.000 0.996 226 T HN 0.247 nan 8.240 nan 0.000 0.513 227 L N 0.961 122.368 121.223 0.306 0.000 2.616 227 L HA 0.288 4.627 4.340 -0.001 0.000 0.229 227 L C 0.759 177.820 176.870 0.318 0.000 1.110 227 L CA -0.202 54.808 54.840 0.283 0.000 0.884 227 L CB 0.075 42.289 42.059 0.257 0.000 1.115 227 L HN 0.985 nan 8.230 nan 0.000 0.481 228 S N -2.222 113.650 115.700 0.287 0.000 2.560 228 S HA 0.202 4.671 4.470 -0.001 0.000 0.283 228 S C -0.558 173.961 174.600 -0.136 0.000 1.141 228 S CA -0.709 57.544 58.200 0.089 0.000 0.902 228 S CB 1.508 64.752 63.200 0.074 0.000 1.104 228 S HN -0.027 nan 8.310 nan 0.000 0.454 229 S N 1.233 116.728 115.700 -0.342 0.000 2.558 229 S HA 0.454 4.923 4.470 -0.001 0.000 0.288 229 S C 1.025 175.524 174.600 -0.168 0.000 1.318 229 S CA 0.187 58.182 58.200 -0.340 0.000 1.056 229 S CB 0.288 63.306 63.200 -0.303 0.000 0.853 229 S HN 1.784 nan 8.310 nan 0.000 0.505 230 A N 4.175 126.870 122.820 -0.209 0.000 2.535 230 A HA 0.299 4.618 4.320 -0.001 0.000 0.273 230 A C 1.610 179.101 177.584 -0.155 0.000 1.267 230 A CA -0.157 51.794 52.037 -0.142 0.000 0.940 230 A CB -0.191 18.725 19.000 -0.140 0.000 1.101 230 A HN 0.938 nan 8.150 nan 0.000 0.521 231 K N 0.612 120.918 120.400 -0.158 0.000 2.113 231 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 231 K C 1.610 178.156 176.600 -0.091 0.000 1.047 231 K CA 2.012 58.225 56.287 -0.123 0.000 0.928 231 K CB -0.153 32.282 32.500 -0.108 0.000 0.716 231 K HN 0.524 nan 8.250 nan 0.000 0.446 232 T N -1.873 112.630 114.554 -0.086 0.000 3.219 232 T HA 0.348 4.697 4.350 -0.001 0.000 0.249 232 T C 0.356 174.993 174.700 -0.104 0.000 1.099 232 T CA -0.127 61.921 62.100 -0.087 0.000 0.988 232 T CB 0.166 68.982 68.868 -0.086 0.000 0.999 232 T HN 0.232 nan 8.240 nan 0.000 0.550 233 A N 1.650 124.416 122.820 -0.090 0.000 2.351 233 A HA 0.675 4.994 4.320 -0.001 0.000 0.257 233 A C 0.556 178.098 177.584 -0.069 0.000 1.087 233 A CA -0.318 51.671 52.037 -0.081 0.000 0.798 233 A CB 0.333 19.311 19.000 -0.037 0.000 1.033 233 A HN 0.991 nan 8.150 nan 0.000 0.488 234 S N 0.431 116.087 115.700 -0.074 0.000 2.565 234 S HA 0.451 4.920 4.470 -0.001 0.000 0.269 234 S C 0.439 175.001 174.600 -0.063 0.000 1.153 234 S CA -0.318 57.845 58.200 -0.062 0.000 0.835 234 S CB 1.245 64.405 63.200 -0.066 0.000 1.122 234 S HN 0.893 nan 8.310 nan 0.000 0.462 235 R N 0.602 121.071 120.500 -0.051 0.000 2.105 235 R HA -0.119 4.221 4.340 -0.001 0.000 0.239 235 R C 1.269 177.531 176.300 -0.063 0.000 1.135 235 R CA 2.217 58.285 56.100 -0.054 0.000 0.967 235 R CB -0.457 29.816 30.300 -0.044 0.000 0.861 235 R HN 0.769 nan 8.270 nan 0.000 0.442 236 E N 0.683 120.848 120.200 -0.059 0.000 2.058 236 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 236 E C 1.877 178.433 176.600 -0.072 0.000 0.997 236 E CA 1.656 58.021 56.400 -0.059 0.000 0.801 236 E CB -0.029 29.640 29.700 -0.052 0.000 0.746 236 E HN 0.362 nan 8.360 nan 0.000 0.450 237 K N -0.262 120.083 120.400 -0.091 0.000 2.057 237 K HA -0.064 4.255 4.320 -0.001 0.000 0.207 237 K C 2.260 178.781 176.600 -0.132 0.000 1.049 237 K CA 1.205 57.421 56.287 -0.118 0.000 0.931 237 K CB -0.464 31.944 32.500 -0.155 0.000 0.714 237 K HN 0.244 nan 8.250 nan 0.000 0.440 238 G N 1.749 110.472 108.800 -0.127 0.000 2.446 238 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.217 238 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.217 238 G C 1.182 176.013 174.900 -0.114 0.000 1.168 238 G CA 0.896 45.912 45.100 -0.140 0.000 0.771 238 G HN 0.347 nan 8.290 nan 0.000 0.551 239 E N -0.289 119.859 120.200 -0.087 0.000 2.160 239 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 239 E C 2.330 178.898 176.600 -0.054 0.000 0.991 239 E CA 0.733 57.092 56.400 -0.068 0.000 0.810 239 E CB -0.143 29.522 29.700 -0.057 0.000 0.742 239 E HN 0.377 nan 8.360 nan 0.000 0.466 240 L N 1.004 122.194 121.223 -0.056 0.000 2.005 240 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 240 L C 2.017 178.877 176.870 -0.017 0.000 1.072 240 L CA 1.520 56.341 54.840 -0.033 0.000 0.744 240 L CB -0.354 41.684 42.059 -0.036 0.000 0.895 240 L HN 0.087 nan 8.230 nan 0.000 0.433 241 I N -0.809 119.729 120.570 -0.053 0.000 2.118 241 I HA -0.328 3.841 4.170 -0.001 0.000 0.241 241 I C 2.468 178.596 176.117 0.018 0.000 1.070 241 I CA 1.569 62.851 61.300 -0.030 0.000 1.327 241 I CB -0.633 37.215 38.000 -0.252 0.000 1.034 241 I HN 0.369 nan 8.210 nan 0.000 0.405 242 L N 0.911 122.112 121.223 -0.037 0.000 1.978 242 L HA -0.282 4.058 4.340 -0.001 0.000 0.218 242 L C 2.519 179.389 176.870 -0.001 0.000 1.075 242 L CA 2.069 56.891 54.840 -0.029 0.000 0.767 242 L CB -0.880 41.141 42.059 -0.064 0.000 0.890 242 L HN 0.202 nan 8.230 nan 0.000 0.434 243 E N -0.488 119.710 120.200 -0.003 0.000 2.085 243 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 243 E C 2.216 178.838 176.600 0.038 0.000 0.994 243 E CA 1.703 58.108 56.400 0.008 0.000 0.801 243 E CB -0.420 29.282 29.700 0.002 0.000 0.743 243 E HN 0.456 nan 8.360 nan 0.000 0.453 244 V N 0.317 120.270 119.914 0.065 0.000 2.261 244 V HA -0.334 3.785 4.120 -0.001 0.000 0.246 244 V C 2.718 178.897 176.094 0.142 0.000 1.047 244 V CA 1.878 64.244 62.300 0.110 0.000 1.015 244 V CB -0.774 31.136 31.823 0.145 0.000 0.642 244 V HN 0.329 nan 8.190 nan 0.000 0.446 245 C N -0.436 118.960 119.300 0.160 0.000 2.413 245 C HA -0.128 4.332 4.460 -0.001 0.000 0.276 245 C C 2.781 177.773 174.990 0.003 0.000 1.236 245 C CA 0.990 60.096 59.018 0.146 0.000 1.735 245 C CB -0.953 26.918 27.740 0.217 0.000 2.031 245 C HN 0.450 nan 8.230 nan 0.000 0.474 246 V N 0.630 120.544 119.914 0.001 0.000 2.332 246 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 246 V C 2.526 178.606 176.094 -0.022 0.000 1.055 246 V CA 2.358 64.638 62.300 -0.033 0.000 1.038 246 V CB -0.835 30.972 31.823 -0.027 0.000 0.651 246 V HN 0.531 nan 8.190 nan 0.000 0.450 247 Q N 0.830 120.639 119.800 0.016 0.000 2.046 247 Q HA -0.062 4.277 4.340 -0.001 0.000 0.200 247 Q C 2.214 178.252 176.000 0.063 0.000 0.975 247 Q CA 2.199 58.023 55.803 0.035 0.000 0.836 247 Q CB -1.018 27.750 28.738 0.049 0.000 0.896 247 Q HN 0.532 nan 8.270 nan 0.000 0.428 248 G N 0.484 109.354 108.800 0.118 0.000 2.418 248 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.217 248 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.217 248 G C 1.471 176.476 174.900 0.174 0.000 1.158 248 G CA 0.975 46.234 45.100 0.264 0.000 0.771 248 G HN 0.414 nan 8.290 nan 0.000 0.545 249 I N 1.351 121.783 120.570 -0.231 0.000 2.252 249 I HA -0.150 4.020 4.170 -0.001 0.000 0.245 249 I C 3.296 179.358 176.117 -0.091 0.000 1.102 249 I CA 0.905 61.953 61.300 -0.419 0.000 1.385 249 I CB -0.243 37.443 38.000 -0.523 0.000 1.064 249 I HN 0.241 nan 8.210 nan 0.000 0.414 250 A N 0.519 123.312 122.820 -0.046 0.000 1.940 250 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 250 A C 1.956 179.561 177.584 0.034 0.000 1.176 250 A CA 2.059 54.096 52.037 -0.001 0.000 0.631 250 A CB -0.534 18.465 19.000 -0.002 0.000 0.814 250 A HN 0.376 nan 8.150 nan 0.000 0.446 251 D N -0.099 120.335 120.400 0.057 0.000 2.149 251 D HA 0.015 4.654 4.640 -0.001 0.000 0.201 251 D C 2.272 178.620 176.300 0.080 0.000 0.972 251 D CA 1.325 55.366 54.000 0.068 0.000 0.835 251 D CB -0.400 40.448 40.800 0.081 0.000 0.966 251 D HN 0.422 nan 8.370 nan 0.000 0.476 252 A N 1.098 123.996 122.820 0.130 0.000 1.902 252 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 252 A C 2.351 179.968 177.584 0.055 0.000 1.181 252 A CA 0.914 53.033 52.037 0.136 0.000 0.623 252 A CB -0.697 18.487 19.000 0.307 0.000 0.818 252 A HN 0.180 nan 8.150 nan 0.000 0.443 253 I N -1.007 119.601 120.570 0.063 0.000 2.252 253 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 253 I C 2.720 178.885 176.117 0.080 0.000 1.102 253 I CA 1.136 62.486 61.300 0.084 0.000 1.385 253 I CB -0.375 37.705 38.000 0.133 0.000 1.064 253 I HN 0.293 nan 8.210 nan 0.000 0.414 254 R N 0.522 121.060 120.500 0.063 0.000 2.096 254 R HA -0.223 4.116 4.340 -0.001 0.000 0.235 254 R C 2.216 178.532 176.300 0.028 0.000 1.127 254 R CA 1.596 57.729 56.100 0.055 0.000 0.968 254 R CB -0.335 29.989 30.300 0.040 0.000 0.861 254 R HN 0.293 nan 8.270 nan 0.000 0.440 255 E N 1.087 121.289 120.200 0.004 0.000 2.072 255 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 255 E C 1.669 178.221 176.600 -0.080 0.000 0.985 255 E CA 1.413 57.798 56.400 -0.024 0.000 0.801 255 E CB 0.106 29.796 29.700 -0.016 0.000 0.750 255 E HN 0.176 nan 8.360 nan 0.000 0.452 256 E N -0.779 119.318 120.200 -0.172 0.000 2.170 256 E HA -0.029 4.320 4.350 -0.001 0.000 0.191 256 E C -0.003 176.326 176.600 -0.452 0.000 0.981 256 E CA 0.475 56.645 56.400 -0.383 0.000 0.830 256 E CB 0.047 29.375 29.700 -0.619 0.000 0.775 256 E HN 0.248 nan 8.360 nan 0.000 0.470 257 F N 1.508 121.456 119.950 -0.003 0.000 2.438 257 F HA 0.345 4.872 4.527 -0.000 0.000 0.315 257 F C -2.193 173.598 175.800 -0.016 0.000 1.258 257 F CA -3.141 54.848 58.000 -0.018 0.000 1.180 257 F CB 0.532 39.515 39.000 -0.028 0.000 1.412 257 F HN -0.246 nan 8.300 nan 0.000 0.544 258 P HA 0.207 nan 4.420 nan 0.000 0.271 258 P C -1.892 175.446 177.300 0.062 0.000 1.218 258 P CA -0.654 62.487 63.100 0.068 0.000 0.780 258 P CB 0.225 31.946 31.700 0.036 0.000 0.901 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.114 63.100 0.023 0.000 0.800 259 P CB 0.000 31.708 31.700 0.014 0.000 0.726